2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile

C17H14FNO — CID 66431752

IUPAC2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
SMILESCC(=O)C(C#N)(Cc1ccccc1F)c1ccccc1
InChIInChI=1S/C17H14FNO/c1-13(20)17(12-19,15-8-3-2-4-9-15)11-14-7-5-6-10-16(14)18/h2-10H,11H2,1H3
InChIKeyYYVUHESKSMKVDA-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.42
Rot. Bonds4

About 2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile

2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile (PubChem CID 66431752) has the molecular formula C17H14FNO and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
PubChem CID66431752
Molecular FormulaC17H14FNO
Molecular Weight267.30 g/mol
Exact Mass267.11
IUPAC Name2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
SMILESCC(=O)C(C#N)(Cc1ccccc1F)c1ccccc1
InChIInChI=1S/C17H14FNO/c1-13(20)17(12-19,15-8-3-2-4-9-15)11-14-7-5-6-10-16(14)18/h2-10H,11H2,1H3
InChIKeyYYVUHESKSMKVDA-UHFFFAOYSA-N
XLogP3.42
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 114349730
2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 106870514
2-cyano-3-(2-fluorophenyl)-2-methylpropanoic acid
CID 75532046
2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
CID 83261396
2-acetyl-2-phenylpentanenitrile
CID 66432570
2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 79698194
3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile
CID 112645130
methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate
CID 75366565
3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile
CID 66430725
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
3-(2-fluorophenyl)-2-methyl-2-(methylamino)propanenitrile
CID 114831782
2-[(2-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 28702608

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile (CID 66431752) is 2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile is CC(=O)C(C#N)(Cc1ccccc1F)c1ccccc1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile?
The InChIKey is YYVUHESKSMKVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO/c1-13(20)17(12-19,15-8-3-2-4-9-15)11-14-7-5-6-10-16(14)18/h2-10H,11H2,1H3.
What are the key properties of 2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile?
2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile has a molecular weight of 267.30 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 66431752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).