(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine

C10H12ClF2NO2 — CID 171247035

IUPAC(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine
SMILESCOc1ccc([C@H](N)C(F)F)c(Cl)c1OC
InChIInChI=1S/C10H12ClF2NO2/c1-15-6-4-3-5(8(14)10(12)13)7(11)9(6)16-2/h3-4,8,10H,14H2,1-2H3/t8-/m0/s1
InChIKeyHFZLZPGJFDODNV-QMMMGPOBSA-N
MW251.66 g/mol
LogP2.62
Rot. Bonds4

About (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine

(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine (PubChem CID 171247035) has the molecular formula C10H12ClF2NO2 and a molecular weight of 251.66 g/mol. Its IUPAC name is (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine
PubChem CID171247035
Molecular FormulaC10H12ClF2NO2
Molecular Weight251.66 g/mol
Exact Mass251.05
IUPAC Name(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine
SMILESCOc1ccc([C@H](N)C(F)F)c(Cl)c1OC
InChIInChI=1S/C10H12ClF2NO2/c1-15-6-4-3-5(8(14)10(12)13)7(11)9(6)16-2/h3-4,8,10H,14H2,1-2H3/t8-/m0/s1
InChIKeyHFZLZPGJFDODNV-QMMMGPOBSA-N
XLogP2.62
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.66
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171261628
(1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclopropylethanol;hydrochloride
CID 171267302
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545
(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
CID 171261616
(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171202005
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
CID 174509995
(1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride
CID 171267308
(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride
CID 171261620
methyl (2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)acetate;hydrochloride
CID 171202030
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 171221538
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171240329
(R)-(2-chloro-3,4-dimethoxyphenyl)-cyclohexylmethanamine
CID 171202015

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine?
The IUPAC name of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine (CID 171247035) is (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine.
What is the SMILES notation for (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine?
The canonical SMILES for (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine is COc1ccc([C@H](N)C(F)F)c(Cl)c1OC.
What is the InChIKey of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine?
The InChIKey is HFZLZPGJFDODNV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12ClF2NO2/c1-15-6-4-3-5(8(14)10(12)13)7(11)9(6)16-2/h3-4,8,10H,14H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine?
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine has a molecular weight of 251.66 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine is sourced from PubChem (CID 171247035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).