3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile

C15H9ClFNO — CID 82875579

IUPAC3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)c1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C15H9ClFNO/c16-13-8-11(6-7-14(13)17)15(19)12(9-18)10-4-2-1-3-5-10/h1-8,12H
InChIKeyLHWZLDAQDDXFFG-UHFFFAOYSA-N
MW273.69 g/mol
LogP3.97
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile

3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile (PubChem CID 82875579) has the molecular formula C15H9ClFNO and a molecular weight of 273.69 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
PubChem CID82875579
Molecular FormulaC15H9ClFNO
Molecular Weight273.69 g/mol
Exact Mass273.04
IUPAC Name3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)c1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C15H9ClFNO/c16-13-8-11(6-7-14(13)17)15(19)12(9-18)10-4-2-1-3-5-10/h1-8,12H
InChIKeyLHWZLDAQDDXFFG-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-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile
CID 107988461
3-(3,4-dichlorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 61496328
2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile
CID 107988482
3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525125
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 43334171
3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830465
2-(3-chloro-4-fluorobenzoyl)pentanenitrile
CID 82875503
3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107988499
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
5-(2-chloro-2-phenylacetyl)-2-fluorobenzonitrile
CID 146010108
2-(2,6-dichlorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43333833

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile (CID 82875579) is 3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile is N#CC(C(=O)c1ccc(F)c(Cl)c1)c1ccccc1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is LHWZLDAQDDXFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO/c16-13-8-11(6-7-14(13)17)15(19)12(9-18)10-4-2-1-3-5-10/h1-8,12H.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile?
3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile 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-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 82875579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).