(3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride

C10H12ClFN2 — CID 171259899

IUPAC(3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride
SMILESCc1ccc([C@@H](N)CC#N)c(F)c1.Cl
InChIInChI=1S/C10H11FN2.ClH/c1-7-2-3-8(9(11)6-7)10(13)4-5-12;/h2-3,6,10H,4,13H2,1H3;1H/t10-;/m0./s1
InChIKeyDBZSBRIUYSSOLH-PPHPATTJSA-N
MW214.67 g/mol
LogP2.47
Rot. Bonds2

About (3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride

(3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride (PubChem CID 171259899) has the molecular formula C10H12ClFN2 and a molecular weight of 214.67 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride
PubChem CID171259899
Molecular FormulaC10H12ClFN2
Molecular Weight214.67 g/mol
Exact Mass214.07
IUPAC Name(3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride
SMILESCc1ccc([C@@H](N)CC#N)c(F)c1.Cl
InChIInChI=1S/C10H11FN2.ClH/c1-7-2-3-8(9(11)6-7)10(13)4-5-12;/h2-3,6,10H,4,13H2,1H3;1H/t10-;/m0./s1
InChIKeyDBZSBRIUYSSOLH-PPHPATTJSA-N
XLogP2.47
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propanenitrile
CID 55275953
(1S)-1-(2-fluoro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221484
(2S)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171201973
(2R)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171221518
(1S)-2-fluoro-1-(2-fluoro-4-methylphenyl)ethanamine
CID 131226334
(3R)-3-amino-3-(4-fluoro-2-methylphenyl)propanenitrile;hydrochloride
CID 162344714
(1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride
CID 171221503
(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293
2-amino-2-(2-fluoro-4-methylphenyl)acetonitrile
CID 130060116
(1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171221516
(1R)-3,3-difluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
CID 131289236
1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine
CID 112631075

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride (CID 171259899) is (3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride is Cc1ccc([C@@H](N)CC#N)c(F)c1.Cl.
What is the InChIKey of (3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride?
The InChIKey is DBZSBRIUYSSOLH-PPHPATTJSA-N. The full InChI is InChI=1S/C10H11FN2.ClH/c1-7-2-3-8(9(11)6-7)10(13)4-5-12;/h2-3,6,10H,4,13H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride has a molecular weight of 214.67 g/mol, XLogP of 2.47, 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-fluoro-4-methylphenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171259899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).