3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile

C15H7ClF3NO — CID 61496663

IUPAC3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1c(F)cccc1Cl)c1cc(F)cc(F)c1
InChIInChI=1S/C15H7ClF3NO/c16-12-2-1-3-13(19)14(12)15(21)11(7-20)8-4-9(17)6-10(18)5-8/h1-6,11H
InChIKeyOBQFJJPDGIVBDH-UHFFFAOYSA-N
MW309.67 g/mol
LogP4.25
Rot. Bonds3

About 3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile

3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile (PubChem CID 61496663) has the molecular formula C15H7ClF3NO and a molecular weight of 309.67 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
PubChem CID61496663
Molecular FormulaC15H7ClF3NO
Molecular Weight309.67 g/mol
Exact Mass309.02
IUPAC Name3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1c(F)cccc1Cl)c1cc(F)cc(F)c1
InChIInChI=1S/C15H7ClF3NO/c16-12-2-1-3-13(19)14(12)15(21)11(7-20)8-4-9(17)6-10(18)5-8/h1-6,11H
InChIKeyOBQFJJPDGIVBDH-UHFFFAOYSA-N
XLogP4.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64559524
3-(2-chloro-6-fluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908809
3-(3,4-dichlorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 61496328
2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768
3-(2,3-dichlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334550
3-(2-chloro-3-fluorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 81453719
3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 106861376
2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile
CID 43334116
3-(3-bromo-2-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955661
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 61496396
3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955663

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile (CID 61496663) is 3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1c(F)cccc1Cl)c1cc(F)cc(F)c1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The InChIKey is OBQFJJPDGIVBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF3NO/c16-12-2-1-3-13(19)14(12)15(21)11(7-20)8-4-9(17)6-10(18)5-8/h1-6,11H.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile has a molecular weight of 309.67 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 61496663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).