(2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile

C9H9FN2O — CID 130673937

IUPAC(2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile
SMILESCc1ccc(F)c(O)c1[C@H](N)C#N
InChIInChI=1S/C9H9FN2O/c1-5-2-3-6(10)9(13)8(5)7(12)4-11/h2-3,7,13H,12H2,1H3/t7-/m1/s1
InChIKeyULMWSCMHUNSUST-SSDOTTSWSA-N
MW180.18 g/mol
LogP1.36
Rot. Bonds1

About (2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile

(2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile (PubChem CID 130673937) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile
PubChem CID130673937
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name(2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile
SMILESCc1ccc(F)c(O)c1[C@H](N)C#N
InChIInChI=1S/C9H9FN2O/c1-5-2-3-6(10)9(13)8(5)7(12)4-11/h2-3,7,13H,12H2,1H3/t7-/m1/s1
InChIKeyULMWSCMHUNSUST-SSDOTTSWSA-N
XLogP1.36
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.36
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

2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile
CID 130061204
(2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile
CID 131008413
2-[(1R)-1-amino-2,2-difluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253538
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253539
2-[(1S,2R)-1-amino-2-hydroxypropyl]-6-fluoro-3-methylphenol
CID 130655554
2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-3-methylphenol
CID 130692924
2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256902
2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253553
(2R)-2-amino-2-(6-chloro-2-fluoro-3-methylphenyl)acetonitrile
CID 130695932
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253555
2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253546
2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256884

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile?
The IUPAC name of (2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile (CID 130673937) is (2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile.
What is the SMILES notation for (2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile?
The canonical SMILES for (2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile is Cc1ccc(F)c(O)c1[C@H](N)C#N.
What is the InChIKey of (2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile?
The InChIKey is ULMWSCMHUNSUST-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H9FN2O/c1-5-2-3-6(10)9(13)8(5)7(12)4-11/h2-3,7,13H,12H2,1H3/t7-/m1/s1.
What are the key properties of (2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile?
(2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile has a molecular weight of 180.18 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile is sourced from PubChem (CID 130673937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).