4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile

C11H10FNO — CID 60914023

IUPAC4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
SMILESCC(CC#N)C(=O)c1ccccc1F
InChIInChI=1S/C11H10FNO/c1-8(6-7-13)11(14)9-4-2-3-5-10(9)12/h2-5,8H,6H2,1H3
InChIKeyBAXLEAXGOFJKPK-UHFFFAOYSA-N
MW191.21 g/mol
LogP2.56
Rot. Bonds3

About 4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile

4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile (PubChem CID 60914023) has the molecular formula C11H10FNO and a molecular weight of 191.21 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
PubChem CID60914023
Molecular FormulaC11H10FNO
Molecular Weight191.21 g/mol
Exact Mass191.07
IUPAC Name4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
SMILESCC(CC#N)C(=O)c1ccccc1F
InChIInChI=1S/C11H10FNO/c1-8(6-7-13)11(14)9-4-2-3-5-10(9)12/h2-5,8H,6H2,1H3
InChIKeyBAXLEAXGOFJKPK-UHFFFAOYSA-N
XLogP2.56
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile
CID 174423861
3-(diethylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one
CID 112679711
(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 94173994
1-(2-fluorophenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 10037066
4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 81436582
3-(2,3-difluorobenzoyl)pentanenitrile
CID 63668726
1-(2-fluorophenyl)-2-hydroxybutan-1-one
CID 103453135
3-(2-fluorophenyl)-2-methyl-3-oxopropanal
CID 112677228
3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one
CID 115996505
pent-4-yn-2-yl 2-fluorobenzoate
CID 167882437
1-(2-fluorophenyl)-2-methyl-3-morpholin-4-ylpropan-1-one
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4-(2-fluorophenyl)-4-oxobutanenitrile
CID 24723821

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile?
The IUPAC name of 4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile (CID 60914023) is 4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile.
What is the SMILES notation for 4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile?
The canonical SMILES for 4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile is CC(CC#N)C(=O)c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile?
The InChIKey is BAXLEAXGOFJKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO/c1-8(6-7-13)11(14)9-4-2-3-5-10(9)12/h2-5,8H,6H2,1H3.
What are the key properties of 4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile?
4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile has a molecular weight of 191.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile is sourced from PubChem (CID 60914023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).