2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile

C18H16FNO — CID 114349730

IUPAC2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
SMILESCC(=O)C(C#N)(Cc1ccc(F)cc1C)c1ccccc1
InChIInChI=1S/C18H16FNO/c1-13-10-17(19)9-8-15(13)11-18(12-20,14(2)21)16-6-4-3-5-7-16/h3-10H,11H2,1-2H3
InChIKeyOJHPDIHGUUBHFD-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.73
Rot. Bonds4

About 2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile

2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile (PubChem CID 114349730) has the molecular formula C18H16FNO and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
PubChem CID114349730
Molecular FormulaC18H16FNO
Molecular Weight281.33 g/mol
Exact Mass281.12
IUPAC Name2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
SMILESCC(=O)C(C#N)(Cc1ccc(F)cc1C)c1ccccc1
InChIInChI=1S/C18H16FNO/c1-13-10-17(19)9-8-15(13)11-18(12-20,14(2)21)16-6-4-3-5-7-16/h3-10H,11H2,1-2H3
InChIKeyOJHPDIHGUUBHFD-UHFFFAOYSA-N
XLogP3.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 66431752
2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 106870514
2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 79698194
3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile
CID 114349707
2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
CID 83261396
2-acetyl-2-phenylpentanenitrile
CID 66432570
1-(4-fluoro-2-methylphenyl)-3-methyl-3-phenylbutan-2-ol
CID 114347441
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 114346981
2-(4-fluoro-2-methylphenyl)-1-phenylethanone
CID 114347156
3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899883
1-amino-3-(4-fluoro-2-methylphenyl)-2-methylpropan-2-ol
CID 114346991

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile?
The IUPAC name of 2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile (CID 114349730) is 2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for 2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for 2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile is CC(=O)C(C#N)(Cc1ccc(F)cc1C)c1ccccc1.
What is the InChIKey of 2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile?
The InChIKey is OJHPDIHGUUBHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO/c1-13-10-17(19)9-8-15(13)11-18(12-20,14(2)21)16-6-4-3-5-7-16/h3-10H,11H2,1-2H3.
What are the key properties of 2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile?
2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile has a molecular weight of 281.33 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 114349730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).