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

C9H9FN2O — CID 130061204

IUPAC2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile
SMILESCc1ccc(F)c(C(N)C#N)c1O
InChIInChI=1S/C9H9FN2O/c1-5-2-3-6(10)8(9(5)13)7(12)4-11/h2-3,7,13H,12H2,1H3
InChIKeyCEMWUYMVMUWGHZ-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.36
Rot. Bonds1

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

2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile (PubChem CID 130061204) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile
PubChem CID130061204
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile
SMILESCc1ccc(F)c(C(N)C#N)c1O
InChIInChI=1S/C9H9FN2O/c1-5-2-3-6(10)8(9(5)13)7(12)4-11/h2-3,7,13H,12H2,1H3
InChIKeyCEMWUYMVMUWGHZ-UHFFFAOYSA-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

(2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile
CID 130673937
2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253947
2-[(1R)-1-amino-2,2-difluoroethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253959
2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257323
2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257321
(2S)-2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetic acid
CID 66510686
(2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile
CID 131008413
2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
CID 131475415
2-(1-amino-3-hydroxypropyl)-3-fluoro-6-methylphenol
CID 84668827
2-[(R)-amino(cyclopropyl)methyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257306
2-[(1R)-1-amino-3-hydroxypropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257305
2-[(R)-amino(cyclobutyl)methyl]-3-fluoro-6-methylphenol
CID 131448433

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile?
The IUPAC name of 2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile (CID 130061204) is 2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile.
What is the SMILES notation for 2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile?
The canonical SMILES for 2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile is Cc1ccc(F)c(C(N)C#N)c1O.
What is the InChIKey of 2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile?
The InChIKey is CEMWUYMVMUWGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O/c1-5-2-3-6(10)8(9(5)13)7(12)4-11/h2-3,7,13H,12H2,1H3.
What are the key properties of 2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile?
2-amino-2-(6-fluoro-2-hydroxy-3-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 2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile is sourced from PubChem (CID 130061204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).