Molecule
ID:61816
General Information
Molecular Formula
C₅H₁₁ClF₃N
Molecular Mass
177.5957496
Exact Mass
177.0532117
Charge
0
InChI
InChI=1S/C5H10F3N.ClH/c1-3(2)4(9)5(6,7)8;/h3-4H,9H2,1-2H3;1H
InChIKey
WBDZKNFDWWBZJN-UHFFFAOYSA-N
Canonic Smiles
NC(C(F)(F)F)C(C)C.Cl
Isomeric Smiles
C(C(C(C)C)N)(F)(F)F.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.2617857
LogD (pH = 7.4)
1.6263547
Log P
1.6337076
Molar Refractivity
28.7833
Polarizability
10.893896
Polar Surface Area
26.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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