3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile

C17H14FNO — CID 43334247

IUPAC3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
SMILESCCc1ccc(C(=O)C(C#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H14FNO/c1-2-12-3-5-14(6-4-12)17(20)16(11-19)13-7-9-15(18)10-8-13/h3-10,16H,2H2,1H3
InChIKeyFQJAYTFJWNKKDG-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.88
Rot. Bonds4

About 3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile

3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile (PubChem CID 43334247) has the molecular formula C17H14FNO and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
PubChem CID43334247
Molecular FormulaC17H14FNO
Molecular Weight267.30 g/mol
Exact Mass267.11
IUPAC Name3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
SMILESCCc1ccc(C(=O)C(C#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H14FNO/c1-2-12-3-5-14(6-4-12)17(20)16(11-19)13-7-9-15(18)10-8-13/h3-10,16H,2H2,1H3
InChIKeyFQJAYTFJWNKKDG-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile
CID 43156916
2-(4-fluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43156952
2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile
CID 82985348
2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile
CID 43156932
2-(2,4-difluorophenyl)-3-(4-fluorophenyl)-3-oxopropanenitrile
CID 64560102
3-(5-bromofuran-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334246
2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile
CID 43156922
2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 43334112
2-(4-ethylphenyl)-2-(4-fluoroanilino)acetonitrile
CID 54886631
1-(4-ethylphenyl)-2-(4-fluorophenyl)sulfinylpropan-1-one
CID 64635745

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile (CID 43334247) is 3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile is CCc1ccc(C(=O)C(C#N)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is FQJAYTFJWNKKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO/c1-2-12-3-5-14(6-4-12)17(20)16(11-19)13-7-9-15(18)10-8-13/h3-10,16H,2H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 267.30 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43334247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).