3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile

C16H10ClF2NO — CID 106861376

IUPAC3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)C(C#N)c2cc(F)cc(F)c2)c(Cl)c1
InChIInChI=1S/C16H10ClF2NO/c1-9-2-3-13(15(17)4-9)16(21)14(8-20)10-5-11(18)7-12(19)6-10/h2-7,14H,1H3
InChIKeyAJEZOVLQHZIUJU-UHFFFAOYSA-N
MW305.71 g/mol
LogP4.42
Rot. Bonds3

About 3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile

3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile (PubChem CID 106861376) has the molecular formula C16H10ClF2NO and a molecular weight of 305.71 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
PubChem CID106861376
Molecular FormulaC16H10ClF2NO
Molecular Weight305.71 g/mol
Exact Mass305.04
IUPAC Name3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)C(C#N)c2cc(F)cc(F)c2)c(Cl)c1
InChIInChI=1S/C16H10ClF2NO/c1-9-2-3-13(15(17)4-9)16(21)14(8-20)10-5-11(18)7-12(19)6-10/h2-7,14H,1H3
InChIKeyAJEZOVLQHZIUJU-UHFFFAOYSA-N
XLogP4.42
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile (CID 106861376) is 3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile is Cc1ccc(C(=O)C(C#N)c2cc(F)cc(F)c2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The InChIKey is AJEZOVLQHZIUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2NO/c1-9-2-3-13(15(17)4-9)16(21)14(8-20)10-5-11(18)7-12(19)6-10/h2-7,14H,1H3.
What are the key properties of 3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile has a molecular weight of 305.71 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 106861376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).