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

C15H9ClFNO — CID 43334244

IUPAC3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C15H9ClFNO/c16-14-4-2-1-3-12(14)15(19)13(9-18)10-5-7-11(17)8-6-10/h1-8,13H
InChIKeyMAADBIBNEYUBQF-UHFFFAOYSA-N
MW273.69 g/mol
LogP3.97
Rot. Bonds3

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

3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile (PubChem CID 43334244) has the molecular formula C15H9ClFNO and a molecular weight of 273.69 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
PubChem CID43334244
Molecular FormulaC15H9ClFNO
Molecular Weight273.69 g/mol
Exact Mass273.04
IUPAC Name3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C15H9ClFNO/c16-14-4-2-1-3-12(14)15(19)13(9-18)10-5-7-11(17)8-6-10/h1-8,13H
InChIKeyMAADBIBNEYUBQF-UHFFFAOYSA-N
XLogP3.97
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43157209
3-(2-fluorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334238
2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79215749
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
2-(4-chlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649429
3-(2,3-dichlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334550
3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 107982674
2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096946
2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79213195
3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile
CID 113224931
2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 61496396
3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 106861376

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile (CID 43334244) is 3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccccc1Cl)c1ccc(F)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is MAADBIBNEYUBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO/c16-14-4-2-1-3-12(14)15(19)13(9-18)10-5-7-11(17)8-6-10/h1-8,13H.
What are the key properties of 3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 273.69 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43334244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).