3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile

C24H26F4N2O — CID 142814301

IUPAC3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile
SMILESCCC(C)(CC(O)(C/C(N)=C/c1cccc(C#N)c1)C(F)(F)F)c1cc(F)ccc1C
InChIInChI=1S/C24H26F4N2O/c1-4-22(3,21-12-19(25)9-8-16(21)2)15-23(31,24(26,27)28)13-20(30)11-17-6-5-7-18(10-17)14-29/h5-12,31H,4,13,15,30H2,1-3H3/b20-11-
InChIKeyCCOLACVSOXEHMT-JAIQZWGSSA-N
MW434.48 g/mol
LogP5.75
Rot. Bonds7

About 3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile

3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile (PubChem CID 142814301) has the molecular formula C24H26F4N2O and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile
PubChem CID142814301
Molecular FormulaC24H26F4N2O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile
SMILESCCC(C)(CC(O)(C/C(N)=C/c1cccc(C#N)c1)C(F)(F)F)c1cc(F)ccc1C
InChIInChI=1S/C24H26F4N2O/c1-4-22(3,21-12-19(25)9-8-16(21)2)15-23(31,24(26,27)28)13-20(30)11-17-6-5-7-18(10-17)14-29/h5-12,31H,4,13,15,30H2,1-3H3/b20-11-
InChIKeyCCOLACVSOXEHMT-JAIQZWGSSA-N
XLogP5.75
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile 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 3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile?
The IUPAC name of 3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile (CID 142814301) is 3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile?
The canonical SMILES for 3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile is CCC(C)(CC(O)(C/C(N)=C/c1cccc(C#N)c1)C(F)(F)F)c1cc(F)ccc1C.
What is the InChIKey of 3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile?
The InChIKey is CCOLACVSOXEHMT-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H26F4N2O/c1-4-22(3,21-12-19(25)9-8-16(21)2)15-23(31,24(26,27)28)13-20(30)11-17-6-5-7-18(10-17)14-29/h5-12,31H,4,13,15,30H2,1-3H3/b20-11-.
What are the key properties of 3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile?
3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile has a molecular weight of 434.48 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)oct-1-enyl]benzonitrile is sourced from PubChem (CID 142814301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).