(1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine

C16H16ClF2N — CID 115524132

IUPAC(1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine
SMILESC[C@H](NCc1ccc(C(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClF2N/c1-11(13-6-8-15(17)9-7-13)20-10-12-2-4-14(5-3-12)16(18)19/h2-9,11,16,20H,10H2,1H3/t11-/m0/s1
InChIKeyVIBZPCNKHYONIA-NSHDSACASA-N
MW295.76 g/mol
LogP5.13
Rot. Bonds5

About (1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine

(1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine (PubChem CID 115524132) has the molecular formula C16H16ClF2N and a molecular weight of 295.76 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine
PubChem CID115524132
Molecular FormulaC16H16ClF2N
Molecular Weight295.76 g/mol
Exact Mass295.09
IUPAC Name(1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine
SMILESC[C@H](NCc1ccc(C(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClF2N/c1-11(13-6-8-15(17)9-7-13)20-10-12-2-4-14(5-3-12)16(18)19/h2-9,11,16,20H,10H2,1H3/t11-/m0/s1
InChIKeyVIBZPCNKHYONIA-NSHDSACASA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.76
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 28738276
N-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)ethanamine
CID 78950390
1-(4-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 115623666
(1R)-1-(4-chlorophenyl)-N-[(4-ethylsulfonylphenyl)methyl]ethanamine
CID 129398374
1-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 43080024
(1R)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 28645160
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81350945
1-(3-chloro-4-fluorophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43200190
(1R)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 83230349
(1R)-N-[[4-(difluoromethyl)phenyl]methyl]-1-pyridin-3-ylethanamine
CID 115524164
(1S)-N-[[4-(difluoromethyl)phenyl]methyl]-1-(2-methylphenyl)ethanamine
CID 115524148
2-bromo-4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 81353451

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of (1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine (CID 115524132) is (1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine is C[C@H](NCc1ccc(C(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is VIBZPCNKHYONIA-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClF2N/c1-11(13-6-8-15(17)9-7-13)20-10-12-2-4-14(5-3-12)16(18)19/h2-9,11,16,20H,10H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine?
(1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 295.76 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 115524132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).