(E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile

C22H22F4N2O — CID 142814311

IUPAC(E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile
SMILESCC(C)(CC(O)(C/C(N)=C(\C#N)c1ccccc1)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C22H22F4N2O/c1-20(2,16-9-6-10-17(23)11-16)14-21(29,22(24,25)26)12-19(28)18(13-27)15-7-4-3-5-8-15/h3-11,29H,12,14,28H2,1-2H3/b19-18-
InChIKeyIPWWNKQJQDHDIW-HNENSFHCSA-N
MW406.42 g/mol
LogP5.07
Rot. Bonds6

About (E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile

(E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile (PubChem CID 142814311) has the molecular formula C22H22F4N2O and a molecular weight of 406.42 g/mol. Its IUPAC name is (E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile
PubChem CID142814311
Molecular FormulaC22H22F4N2O
Molecular Weight406.42 g/mol
Exact Mass406.17
IUPAC Name(E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile
SMILESCC(C)(CC(O)(C/C(N)=C(\C#N)c1ccccc1)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C22H22F4N2O/c1-20(2,16-9-6-10-17(23)11-16)14-21(29,22(24,25)26)12-19(28)18(13-27)15-7-4-3-5-8-15/h3-11,29H,12,14,28H2,1-2H3/b19-18-
InChIKeyIPWWNKQJQDHDIW-HNENSFHCSA-N
XLogP5.07
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 55.07
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-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile?
The IUPAC name of (E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile (CID 142814311) is (E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile.
What is the SMILES notation for (E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile?
The canonical SMILES for (E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile is CC(C)(CC(O)(C/C(N)=C(\C#N)c1ccccc1)C(F)(F)F)c1cccc(F)c1.
What is the InChIKey of (E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile?
The InChIKey is IPWWNKQJQDHDIW-HNENSFHCSA-N. The full InChI is InChI=1S/C22H22F4N2O/c1-20(2,16-9-6-10-17(23)11-16)14-21(29,22(24,25)26)12-19(28)18(13-27)15-7-4-3-5-8-15/h3-11,29H,12,14,28H2,1-2H3/b19-18-.
What are the key properties of (E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile?
(E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile has a molecular weight of 406.42 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-7-(3-fluorophenyl)-5-hydroxy-7-methyl-2-phenyl-5-(trifluoromethyl)oct-2-enenitrile is sourced from PubChem (CID 142814311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).