4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile

C21H24F3NO — CID 91582528

IUPAC4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile
SMILESCC1=C(C=Cc2cccc(C(O)(CC#N)C(F)(F)F)c2)C(C)(C)CCC1
InChIInChI=1S/C21H24F3NO/c1-15-6-5-11-19(2,3)18(15)10-9-16-7-4-8-17(14-16)20(26,12-13-25)21(22,23)24/h4,7-10,14,26H,5-6,11-12H2,1-3H3
InChIKeyRYNIOJOIZFOXQB-UHFFFAOYSA-N
MW363.42 g/mol
LogP5.89
Rot. Bonds4

About 4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile

4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile (PubChem CID 91582528) has the molecular formula C21H24F3NO and a molecular weight of 363.42 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile
PubChem CID91582528
Molecular FormulaC21H24F3NO
Molecular Weight363.42 g/mol
Exact Mass363.18
IUPAC Name4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile
SMILESCC1=C(C=Cc2cccc(C(O)(CC#N)C(F)(F)F)c2)C(C)(C)CCC1
InChIInChI=1S/C21H24F3NO/c1-15-6-5-11-19(2,3)18(15)10-9-16-7-4-8-17(14-16)20(26,12-13-25)21(22,23)24/h4,7-10,14,26H,5-6,11-12H2,1-3H3
InChIKeyRYNIOJOIZFOXQB-UHFFFAOYSA-N
XLogP5.89
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile (CID 91582528) is 4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile is CC1=C(C=Cc2cccc(C(O)(CC#N)C(F)(F)F)c2)C(C)(C)CCC1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile?
The InChIKey is RYNIOJOIZFOXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO/c1-15-6-5-11-19(2,3)18(15)10-9-16-7-4-8-17(14-16)20(26,12-13-25)21(22,23)24/h4,7-10,14,26H,5-6,11-12H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile?
4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile has a molecular weight of 363.42 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile is sourced from PubChem (CID 91582528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).