Molecule

ID:47664

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇F₃N₂
Molecular Mass
258.2826896
Exact Mass
258.13438321
Charge
0
InChI
InChI=1S/C13H17F3N2/c1-9-3-2-6-18(8-9)12-5-4-10(7-11(12)17)13(14,15)16/h4-5,7,9H,2-3,6,8,17H2,1H3
InChIKey
IOGJSNXLAMOEPF-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)c1ccc(cc1N)C(F)(F)F
Isomeric Smiles
N1(c2c(cc(C(F)(F)F)cc2)N)CC(CCC1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2717934
LogD (pH = 7.4)
3.34454
Log P
3.3455513
Molar Refractivity
67.7743
Polarizability
23.973223
Polar Surface Area
29.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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