(E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile

C22H23F3N2O — CID 142814319

IUPAC(E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile
SMILESCC(C)(CC(O)(C/C(N)=C(\C#N)c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H23F3N2O/c1-20(2,17-11-7-4-8-12-17)15-21(28,22(23,24)25)13-19(27)18(14-26)16-9-5-3-6-10-16/h3-12,28H,13,15,27H2,1-2H3/b19-18-
InChIKeyHKYBBRJAMXUVJT-HNENSFHCSA-N
MW388.43 g/mol
LogP4.93
Rot. Bonds6

About (E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile

(E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile (PubChem CID 142814319) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is (E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile
PubChem CID142814319
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name(E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile
SMILESCC(C)(CC(O)(C/C(N)=C(\C#N)c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H23F3N2O/c1-20(2,17-11-7-4-8-12-17)15-21(28,22(23,24)25)13-19(27)18(14-26)16-9-5-3-6-10-16/h3-12,28H,13,15,27H2,1-2H3/b19-18-
InChIKeyHKYBBRJAMXUVJT-HNENSFHCSA-N
XLogP4.93
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile?
The IUPAC name of (E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile (CID 142814319) is (E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile.
What is the SMILES notation for (E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile?
The canonical SMILES for (E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile is CC(C)(CC(O)(C/C(N)=C(\C#N)c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of (E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile?
The InChIKey is HKYBBRJAMXUVJT-HNENSFHCSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-20(2,17-11-7-4-8-12-17)15-21(28,22(23,24)25)13-19(27)18(14-26)16-9-5-3-6-10-16/h3-12,28H,13,15,27H2,1-2H3/b19-18-.
What are the key properties of (E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile?
(E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile has a molecular weight of 388.43 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-5-hydroxy-7-methyl-2,7-diphenyl-5-(trifluoromethyl)oct-2-enenitrile is sourced from PubChem (CID 142814319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).