3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile

C16H12FNO2 — CID 102883259

IUPAC3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCOc1ccc(C(=O)C(C#N)c2ccccc2)c(F)c1
InChIInChI=1S/C16H12FNO2/c1-20-12-7-8-13(15(17)9-12)16(19)14(10-18)11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKeyBFSCXHOVWVELAX-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.32
Rot. Bonds4

About 3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile

3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile (PubChem CID 102883259) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
PubChem CID102883259
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCOc1ccc(C(=O)C(C#N)c2ccccc2)c(F)c1
InChIInChI=1S/C16H12FNO2/c1-20-12-7-8-13(15(17)9-12)16(19)14(10-18)11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKeyBFSCXHOVWVELAX-UHFFFAOYSA-N
XLogP3.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 60975493
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61262742
3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333812
3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80523894
3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 107955248
(2-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 43561172
3-(2-fluorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334238
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile
CID 113224931
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43629950

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile (CID 102883259) is 3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile is COc1ccc(C(=O)C(C#N)c2ccccc2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is BFSCXHOVWVELAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c1-20-12-7-8-13(15(17)9-12)16(19)14(10-18)11-5-3-2-4-6-11/h2-9,14H,1H3.
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile?
3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 269.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 102883259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).