(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine

C16H17ClFN — CID 104928541

IUPAC(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
SMILESCc1ccccc1[C@H](C)NCc1cc(F)cc(Cl)c1
InChIInChI=1S/C16H17ClFN/c1-11-5-3-4-6-16(11)12(2)19-10-13-7-14(17)9-15(18)8-13/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1
InChIKeyFVDZFZQHKHTLGT-LBPRGKRZSA-N
MW277.77 g/mol
LogP4.64
Rot. Bonds4

About (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine

(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine (PubChem CID 104928541) has the molecular formula C16H17ClFN and a molecular weight of 277.77 g/mol. Its IUPAC name is (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
PubChem CID104928541
Molecular FormulaC16H17ClFN
Molecular Weight277.77 g/mol
Exact Mass277.10
IUPAC Name(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
SMILESCc1ccccc1[C@H](C)NCc1cc(F)cc(Cl)c1
InChIInChI=1S/C16H17ClFN/c1-11-5-3-4-6-16(11)12(2)19-10-13-7-14(17)9-15(18)8-13/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1
InChIKeyFVDZFZQHKHTLGT-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

N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 114452647
(1R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 104928542
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 28652647
(1R)-N-[(5-chloro-2-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104979999
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 106816985
(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 104928554
(1S)-1-(2-bromophenyl)-N-[(3,5-dichlorophenyl)methyl]ethanamine
CID 81382922
N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline
CID 114452114
1-(3-bromophenyl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine
CID 114452325
(1R)-1-(2-methylphenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81353811
(1R)-1-(2-methylphenyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 29053404
N-[(3,5-dichlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 60789929

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine?
The IUPAC name of (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine (CID 104928541) is (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine is Cc1ccccc1[C@H](C)NCc1cc(F)cc(Cl)c1.
What is the InChIKey of (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine?
The InChIKey is FVDZFZQHKHTLGT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClFN/c1-11-5-3-4-6-16(11)12(2)19-10-13-7-14(17)9-15(18)8-13/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine?
(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-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-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine is sourced from PubChem (CID 104928541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).