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

C15H7Cl2F2NO — CID 82788937

IUPAC2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1F)c1cccc(Cl)c1F
InChIInChI=1S/C15H7Cl2F2NO/c16-8-4-5-10(13(18)6-8)15(21)11(7-20)9-2-1-3-12(17)14(9)19/h1-6,11H
InChIKeyMCHZOADVAJTXQO-UHFFFAOYSA-N
MW326.13 g/mol
LogP4.76
Rot. Bonds3

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

2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile (PubChem CID 82788937) has the molecular formula C15H7Cl2F2NO and a molecular weight of 326.13 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
PubChem CID82788937
Molecular FormulaC15H7Cl2F2NO
Molecular Weight326.13 g/mol
Exact Mass324.99
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1F)c1cccc(Cl)c1F
InChIInChI=1S/C15H7Cl2F2NO/c16-8-4-5-10(13(18)6-8)15(21)11(7-20)9-2-1-3-12(17)14(9)19/h1-6,11H
InChIKeyMCHZOADVAJTXQO-UHFFFAOYSA-N
XLogP4.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile (CID 82788937) is 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)cc1F)c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is MCHZOADVAJTXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2F2NO/c16-8-4-5-10(13(18)6-8)15(21)11(7-20)9-2-1-3-12(17)14(9)19/h1-6,11H.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile?
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 326.13 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 82788937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).