CAS 53518-18-6|6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one|9-(trifluoromethyl)-...

General Information

Structure

Molecular Formula

C₁₆H₁₄F₃NO₂

Molecular Mass

309.2830696

Exact Mass

309.09766335

Charge

InChI

InChI=1S/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2

InChIKey

VSSSHNJONFTXHS-UHFFFAOYSA-N

Canonic Smiles

O=c1cc(c2c(o1)c1CCCN3c1c(c2)CCC3)C(F)(F)F

Isomeric Smiles

c12c(c(C(F)(F)F)cc(=O)o2)cc2c3c1CCCN3CCC2

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.5223627

LogD (pH = 7.4)

3.524117

Log P

3.5241394

Molar Refractivity

77.0129

Polarizability

27.427607

Polar Surface Area

29.54

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,5,7,9(17)-tetraen-4-one

Synonyms

9-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11(5H)-oneCoumarin 540A8-三氟甲基-2,3,5,6-4H-1,H-11-氧杂-3a-氮杂-苯并[de]蒽-10-酮2,3,6,7-四氢-9-(三氟甲基)-1H,5H,11H-[1]苯并吡喃(6,7,8-ij)喹嗪-11-酮香豆素 540A2,3,6,7-Tetrahydro-9-trifluoromethyl-1H,5H-quinolizino(9,1-gh)coumarin2,3,6,7-四氢-9-三氟甲基-1H,5H-喹嗪并(9,1-gh)香豆素香豆素 1532,3,6,7-Tetrahydro-9-(trifluoromethyl)-1H,5H,11H-[1]benzopyrano(6,7,8-ij)quinolizin-11-one8-Trifluoromethyl-2,3,5,6-4H-1,H-11-oxa-3a-aza-benzo[de]anthracen-10-oneCoumarin 153

IUPAC Traditional name

coumarin 153

Names and Identifiers

Registration numbers

PubChem SID

CAS Number

Beilstein Number

MDL Number