(1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine

C10H11F4N — CID 131304116

IUPAC(1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine
SMILESCc1ccc([C@@H](N)CC(F)F)c(F)c1F
InChIInChI=1S/C10H11F4N/c1-5-2-3-6(10(14)9(5)13)7(15)4-8(11)12/h2-3,7-8H,4,15H2,1H3/t7-/m0/s1
InChIKeyQLRWBOMEAQTDIZ-ZETCQYMHSA-N
MW221.20 g/mol
LogP2.93
Rot. Bonds3

About (1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine

(1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine (PubChem CID 131304116) has the molecular formula C10H11F4N and a molecular weight of 221.20 g/mol. Its IUPAC name is (1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine
PubChem CID131304116
Molecular FormulaC10H11F4N
Molecular Weight221.20 g/mol
Exact Mass221.08
IUPAC Name(1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine
SMILESCc1ccc([C@@H](N)CC(F)F)c(F)c1F
InChIInChI=1S/C10H11F4N/c1-5-2-3-6(10(14)9(5)13)7(15)4-8(11)12/h2-3,7-8H,4,15H2,1H3/t7-/m0/s1
InChIKeyQLRWBOMEAQTDIZ-ZETCQYMHSA-N
XLogP2.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(2,3-difluoro-4-methylphenyl)propane-1,3-diamine
CID 131057437
(1R)-3,3-difluoro-1-(4-methylnaphthalen-1-yl)propan-1-amine
CID 171313788
(1R)-2-cyclopropyl-1-(2,3-difluoro-4-methylphenyl)ethanamine
CID 131568971
1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine
CID 107516044
(1R)-3,3-difluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
CID 131289236
2-cyclohexyl-1-(2,3-difluoro-4-methylphenyl)ethanamine
CID 107515963
(1S)-1-(2,3-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313008
1-(2,3-difluoro-4-methylphenyl)-2-(3,5-dimethylphenyl)ethanamine
CID 107513293
(1R)-1-(4-chloro-2-methylphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313878
methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171243019
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
CID 171243020

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine?
The IUPAC name of (1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine (CID 131304116) is (1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine?
The canonical SMILES for (1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine is Cc1ccc([C@@H](N)CC(F)F)c(F)c1F.
What is the InChIKey of (1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine?
The InChIKey is QLRWBOMEAQTDIZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11F4N/c1-5-2-3-6(10(14)9(5)13)7(15)4-8(11)12/h2-3,7-8H,4,15H2,1H3/t7-/m0/s1.
What are the key properties of (1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine?
(1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine has a molecular weight of 221.20 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine is sourced from PubChem (CID 131304116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).