(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine

C16H17ClFN — CID 81357069

IUPAC(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@H](C)NCc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C16H17ClFN/c1-11-3-6-14(7-4-11)12(2)19-10-13-5-8-15(17)16(18)9-13/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1
InChIKeyGSNCKRXRFUCKRY-LBPRGKRZSA-N
MW277.77 g/mol
LogP4.64
Rot. Bonds4

About (1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine

(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine (PubChem CID 81357069) has the molecular formula C16H17ClFN and a molecular weight of 277.77 g/mol. Its IUPAC name is (1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
PubChem CID81357069
Molecular FormulaC16H17ClFN
Molecular Weight277.77 g/mol
Exact Mass277.10
IUPAC Name(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@H](C)NCc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C16H17ClFN/c1-11-3-6-14(7-4-11)12(2)19-10-13-5-8-15(17)16(18)9-13/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1
InChIKeyGSNCKRXRFUCKRY-LBPRGKRZSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(4-bromophenyl)-N-[(4-chloro-3-fluorophenyl)methyl]ethanamine
CID 78921742
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 63420735
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-phenylethanamine
CID 78950457
2,6-difluoro-4-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81349588
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81350945
(1R)-N-[(3,5-difluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 105403222
(1R)-N-[(3,5-dichlorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81348826
2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107880338
(1R)-N-[(2,5-dichlorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81356867
1-(4-chloro-3-fluorophenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 82889677
(1R)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 83230349
N-[(3,4-dichlorophenyl)methyl]-1-(4-ethylphenyl)ethanamine
CID 43221490

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine?
The IUPAC name of (1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine (CID 81357069) is (1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine is Cc1ccc([C@H](C)NCc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of (1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine?
The InChIKey is GSNCKRXRFUCKRY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClFN/c1-11-3-6-14(7-4-11)12(2)19-10-13-5-8-15(17)16(18)9-13/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine?
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine has a molecular weight of 277.77 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 81357069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).