4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile

C11H9ClF3N — CID 166584222

IUPAC4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile
SMILESCC(C)c1cc(C#N)c(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H9ClF3N/c1-6(2)8-3-7(5-16)9(4-10(8)12)11(13,14)15/h3-4,6H,1-2H3
InChIKeyVYNZPZSZADSCLU-UHFFFAOYSA-N
MW247.65 g/mol
LogP4.35
Rot. Bonds1

About 4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile

4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile (PubChem CID 166584222) has the molecular formula C11H9ClF3N and a molecular weight of 247.65 g/mol. Its IUPAC name is 4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile
PubChem CID166584222
Molecular FormulaC11H9ClF3N
Molecular Weight247.65 g/mol
Exact Mass247.04
IUPAC Name4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile
SMILESCC(C)c1cc(C#N)c(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H9ClF3N/c1-6(2)8-3-7(5-16)9(4-10(8)12)11(13,14)15/h3-4,6H,1-2H3
InChIKeyVYNZPZSZADSCLU-UHFFFAOYSA-N
XLogP4.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile (CID 166584222) is 4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile is CC(C)c1cc(C#N)c(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile?
The InChIKey is VYNZPZSZADSCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N/c1-6(2)8-3-7(5-16)9(4-10(8)12)11(13,14)15/h3-4,6H,1-2H3.
What are the key properties of 4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile?
4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile has a molecular weight of 247.65 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 166584222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).