3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile

C17H14FNO — CID 63048605

IUPAC3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(F)cc1C(=O)C(C#N)c1ccccc1C
InChIInChI=1S/C17H14FNO/c1-11-5-3-4-6-14(11)16(10-19)17(20)15-9-13(18)8-7-12(15)2/h3-9,16H,1-2H3
InChIKeyKPTOBRLIXBJNDG-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.93
Rot. Bonds3

About 3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile

3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile (PubChem CID 63048605) has the molecular formula C17H14FNO and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
PubChem CID63048605
Molecular FormulaC17H14FNO
Molecular Weight267.30 g/mol
Exact Mass267.11
IUPAC Name3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(F)cc1C(=O)C(C#N)c1ccccc1C
InChIInChI=1S/C17H14FNO/c1-11-5-3-4-6-14(11)16(10-19)17(20)15-9-13(18)8-7-12(15)2/h3-9,16H,1-2H3
InChIKeyKPTOBRLIXBJNDG-UHFFFAOYSA-N
XLogP3.93
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65308011
2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 63037247
2-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 64561068
3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333910
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525361
2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 61496396
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
2-(2-methylphenyl)-3-oxo-3-pyrimidin-2-ylpropanenitrile
CID 114552543
3-(2-bromo-3-methylphenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107982685
3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 102801609

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile (CID 63048605) is 3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile is Cc1ccc(F)cc1C(=O)C(C#N)c1ccccc1C.
What is the InChIKey of 3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The InChIKey is KPTOBRLIXBJNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO/c1-11-5-3-4-6-14(11)16(10-19)17(20)15-9-13(18)8-7-12(15)2/h3-9,16H,1-2H3.
What are the key properties of 3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile has a molecular weight of 267.30 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 63048605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).