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

C15H8Cl2FNO — CID 107988461

IUPAC3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C15H8Cl2FNO/c16-11-4-1-9(2-5-11)12(8-19)15(20)10-3-6-13(17)14(18)7-10/h1-7,12H
InChIKeyUKAVIRNIGLVBCS-UHFFFAOYSA-N
MW308.14 g/mol
LogP4.62
Rot. Bonds3

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

3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile (PubChem CID 107988461) has the molecular formula C15H8Cl2FNO and a molecular weight of 308.14 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile
PubChem CID107988461
Molecular FormulaC15H8Cl2FNO
Molecular Weight308.14 g/mol
Exact Mass307.00
IUPAC Name3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C15H8Cl2FNO/c16-11-4-1-9(2-5-11)12(8-19)15(20)10-3-6-13(17)14(18)7-10/h1-7,12H
InChIKeyUKAVIRNIGLVBCS-UHFFFAOYSA-N
XLogP4.62
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile
CID 107988482
3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
CID 82875579
2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 43334171
3-(3,4-dichlorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 61496328
3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525125
2-(4-chlorophenyl)-3-(5-methylfuran-3-yl)-3-oxopropanenitrile
CID 114820952
2-(4-chlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649429
3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 63525402
3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955663
1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
CID 22574248
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile
CID 80644227

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile (CID 107988461) is 3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)c(F)c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile?
The InChIKey is UKAVIRNIGLVBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2FNO/c16-11-4-1-9(2-5-11)12(8-19)15(20)10-3-6-13(17)14(18)7-10/h1-7,12H.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile?
3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile has a molecular weight of 308.14 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107988461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).