2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile

C13H12FN3 — CID 116834679

IUPAC2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile
SMILESCc1cc(C(C#N)c2nccn2C)ccc1F
InChIInChI=1S/C13H12FN3/c1-9-7-10(3-4-12(9)14)11(8-15)13-16-5-6-17(13)2/h3-7,11H,1-2H3
InChIKeyRMTHRWMPABTJKC-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.52
Rot. Bonds2

About 2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile

2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile (PubChem CID 116834679) has the molecular formula C13H12FN3 and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile
PubChem CID116834679
Molecular FormulaC13H12FN3
Molecular Weight229.26 g/mol
Exact Mass229.10
IUPAC Name2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile
SMILESCc1cc(C(C#N)c2nccn2C)ccc1F
InChIInChI=1S/C13H12FN3/c1-9-7-10(3-4-12(9)14)11(8-15)13-16-5-6-17(13)2/h3-7,11H,1-2H3
InChIKeyRMTHRWMPABTJKC-UHFFFAOYSA-N
XLogP2.52
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylimidazol-2-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 116834670
2-(1-methylimidazol-2-yl)-2-phenylacetonitrile
CID 116834667
2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile
CID 116834671
2-(4-fluoro-3-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile
CID 116834529
2-(1-methylimidazol-2-yl)-2-(1-methyl-2-oxo-3H-indol-5-yl)acetonitrile
CID 116834712
2-(4-fluoro-3-methylphenyl)-2-pyridazin-3-ylacetonitrile
CID 116833132
2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile
CID 116834773
(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methanol
CID 26722436
2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile
CID 82077124
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483
2-(3,4-difluorophenyl)-2-(6-methylpyridazin-3-yl)acetonitrile
CID 50878554
(2,5-difluorophenyl)-(1-methylimidazol-2-yl)methanamine
CID 63974752

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile (CID 116834679) is 2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile is Cc1cc(C(C#N)c2nccn2C)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile?
The InChIKey is RMTHRWMPABTJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3/c1-9-7-10(3-4-12(9)14)11(8-15)13-16-5-6-17(13)2/h3-7,11H,1-2H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile?
2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile has a molecular weight of 229.26 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile is sourced from PubChem (CID 116834679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).