2-fluoro-6-(3-phenylpropanoyl)benzonitrile

C16H12FNO — CID 146010437

IUPAC2-fluoro-6-(3-phenylpropanoyl)benzonitrile
SMILESN#Cc1c(F)cccc1C(=O)CCc1ccccc1
InChIInChI=1S/C16H12FNO/c17-15-8-4-7-13(14(15)11-18)16(19)10-9-12-5-2-1-3-6-12/h1-8H,9-10H2
InChIKeyIJWRIXVDHOYICX-UHFFFAOYSA-N
MW253.28 g/mol
LogP3.51
Rot. Bonds4

About 2-fluoro-6-(3-phenylpropanoyl)benzonitrile

2-fluoro-6-(3-phenylpropanoyl)benzonitrile (PubChem CID 146010437) has the molecular formula C16H12FNO and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-fluoro-6-(3-phenylpropanoyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(3-phenylpropanoyl)benzonitrile
PubChem CID146010437
Molecular FormulaC16H12FNO
Molecular Weight253.28 g/mol
Exact Mass253.09
IUPAC Name2-fluoro-6-(3-phenylpropanoyl)benzonitrile
SMILESN#Cc1c(F)cccc1C(=O)CCc1ccccc1
InChIInChI=1S/C16H12FNO/c17-15-8-4-7-13(14(15)11-18)16(19)10-9-12-5-2-1-3-6-12/h1-8H,9-10H2
InChIKeyIJWRIXVDHOYICX-UHFFFAOYSA-N
XLogP3.51
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-2-methylphenyl)-3-phenylpropan-1-one
CID 146006893
1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009039
1-naphthalen-1-yl-3-phenylpropan-1-one
CID 20764678
1-(2-methylsulfanylphenyl)-3-phenylpropan-1-one
CID 24725579
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile
CID 171946638
4-(2-fluorophenyl)-4-oxobutanenitrile
CID 24723821
3-phenyl-1-[2-(2-phenylethynyl)phenyl]propan-1-one
CID 10662743
2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile
CID 130136976
2-(cyclopropanecarbonyl)-6-fluorobenzonitrile
CID 130136989
2-fluoro-6-(2-oxo-3-phenylpropoxy)benzonitrile
CID 62034545
1-(3-amino-2-methylphenyl)-3-phenylpropan-1-one
CID 116604350
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009091

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-phenylpropanoyl)benzonitrile?
The IUPAC name of 2-fluoro-6-(3-phenylpropanoyl)benzonitrile (CID 146010437) is 2-fluoro-6-(3-phenylpropanoyl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(3-phenylpropanoyl)benzonitrile?
The canonical SMILES for 2-fluoro-6-(3-phenylpropanoyl)benzonitrile is N#Cc1c(F)cccc1C(=O)CCc1ccccc1.
What is the InChIKey of 2-fluoro-6-(3-phenylpropanoyl)benzonitrile?
The InChIKey is IJWRIXVDHOYICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO/c17-15-8-4-7-13(14(15)11-18)16(19)10-9-12-5-2-1-3-6-12/h1-8H,9-10H2.
What are the key properties of 2-fluoro-6-(3-phenylpropanoyl)benzonitrile?
2-fluoro-6-(3-phenylpropanoyl)benzonitrile has a molecular weight of 253.28 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-phenylpropanoyl)benzonitrile is sourced from PubChem (CID 146010437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).