2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile

C14H13ClFNO — CID 103163928

IUPAC2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile
SMILESN#CC(C(=O)CC1CCC1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H13ClFNO/c15-13-7-10(16)4-5-11(13)12(8-17)14(18)6-9-2-1-3-9/h4-5,7,9,12H,1-3,6H2
InChIKeyGKNVZXKILWNDOW-UHFFFAOYSA-N
MW265.71 g/mol
LogP3.85
Rot. Bonds4

About 2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile

2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile (PubChem CID 103163928) has the molecular formula C14H13ClFNO and a molecular weight of 265.71 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile
PubChem CID103163928
Molecular FormulaC14H13ClFNO
Molecular Weight265.71 g/mol
Exact Mass265.07
IUPAC Name2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile
SMILESN#CC(C(=O)CC1CCC1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H13ClFNO/c15-13-7-10(16)4-5-11(13)12(8-17)14(18)6-9-2-1-3-9/h4-5,7,9,12H,1-3,6H2
InChIKeyGKNVZXKILWNDOW-UHFFFAOYSA-N
XLogP3.85
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile (CID 103163928) is 2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile is N#CC(C(=O)CC1CCC1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile?
The InChIKey is GKNVZXKILWNDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO/c15-13-7-10(16)4-5-11(13)12(8-17)14(18)6-9-2-1-3-9/h4-5,7,9,12H,1-3,6H2.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile?
2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile has a molecular weight of 265.71 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile is sourced from PubChem (CID 103163928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).