(3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride

C10H11Cl2FN2 — CID 171260075

IUPAC(3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride
SMILESCc1ccc(F)c([C@@H](N)CC#N)c1Cl.Cl
InChIInChI=1S/C10H10ClFN2.ClH/c1-6-2-3-7(12)9(10(6)11)8(14)4-5-13;/h2-3,8H,4,14H2,1H3;1H/t8-;/m0./s1
InChIKeyBPCWJWHEMVJTGY-QRPNPIFTSA-N
MW249.12 g/mol
LogP3.12
Rot. Bonds2

About (3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride

(3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride (PubChem CID 171260075) has the molecular formula C10H11Cl2FN2 and a molecular weight of 249.12 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride
PubChem CID171260075
Molecular FormulaC10H11Cl2FN2
Molecular Weight249.12 g/mol
Exact Mass248.03
IUPAC Name(3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride
SMILESCc1ccc(F)c([C@@H](N)CC#N)c1Cl.Cl
InChIInChI=1S/C10H10ClFN2.ClH/c1-6-2-3-7(12)9(10(6)11)8(14)4-5-13;/h2-3,8H,4,14H2,1H3;1H/t8-;/m0./s1
InChIKeyBPCWJWHEMVJTGY-QRPNPIFTSA-N
XLogP3.12
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)ethanol;hydrochloride
CID 171209714
(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171229290
(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-3,3-difluoropropan-1-amine
CID 131400437
(3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride
CID 171259948
1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine
CID 114977890
(3R)-3-amino-3-(3-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171260420
(2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171209975
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483
1-(2,6-difluoro-3-methylphenyl)ethane-1,2-diamine
CID 55272041
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954
(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171249742
(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
CID 130634209

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride (CID 171260075) is (3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride is Cc1ccc(F)c([C@@H](N)CC#N)c1Cl.Cl.
What is the InChIKey of (3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride?
The InChIKey is BPCWJWHEMVJTGY-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H10ClFN2.ClH/c1-6-2-3-7(12)9(10(6)11)8(14)4-5-13;/h2-3,8H,4,14H2,1H3;1H/t8-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride has a molecular weight of 249.12 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171260075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).