(3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile

C10H11FN2O — CID 130665481

IUPAC(3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile
SMILESCc1ccc([C@@H](N)CC#N)c(O)c1F
InChIInChI=1S/C10H11FN2O/c1-6-2-3-7(8(13)4-5-12)10(14)9(6)11/h2-3,8,14H,4,13H2,1H3/t8-/m0/s1
InChIKeyJJFUDMMOKDDWTO-QMMMGPOBSA-N
MW194.21 g/mol
LogP1.75
Rot. Bonds2

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

(3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile (PubChem CID 130665481) has the molecular formula C10H11FN2O and a molecular weight of 194.21 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile
PubChem CID130665481
Molecular FormulaC10H11FN2O
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name(3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile
SMILESCc1ccc([C@@H](N)CC#N)c(O)c1F
InChIInChI=1S/C10H11FN2O/c1-6-2-3-7(8(13)4-5-12)10(14)9(6)11/h2-3,8,14H,4,13H2,1H3/t8-/m0/s1
InChIKeyJJFUDMMOKDDWTO-QMMMGPOBSA-N
XLogP1.75
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734
6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol
CID 131256771
3-amino-3-(5-hydroxy-2-methylphenyl)propanenitrile
CID 55282888
(3R)-3-amino-3-(4-fluoro-2-methylphenyl)propanenitrile;hydrochloride
CID 162344714
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
(3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171259899
6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253422
6-(1-aminopropan-2-yl)-2-fluoro-3-methylphenol
CID 117279608
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propanenitrile
CID 55275953
(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile
CID 130649067
(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260133
(3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile
CID 97056546

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile (CID 130665481) is (3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile is Cc1ccc([C@@H](N)CC#N)c(O)c1F.
What is the InChIKey of (3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile?
The InChIKey is JJFUDMMOKDDWTO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11FN2O/c1-6-2-3-7(8(13)4-5-12)10(14)9(6)11/h2-3,8,14H,4,13H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile?
(3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile has a molecular weight of 194.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile is sourced from PubChem (CID 130665481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).