(3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile

C8H6F3NO — CID 143092600

IUPAC(3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile
SMILESC=C(O)/C=C(\C(=C)C#N)C(F)(F)F
InChIInChI=1S/C8H6F3NO/c1-5(4-12)7(3-6(2)13)8(9,10)11/h3,13H,1-2H2/b7-3+
InChIKeyHCXSWNVIBWRGGX-XVNBXDOJSA-N
MW189.14 g/mol
LogP2.63
Rot. Bonds2

About (3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile

(3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile (PubChem CID 143092600) has the molecular formula C8H6F3NO and a molecular weight of 189.14 g/mol. Its IUPAC name is (3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile
PubChem CID143092600
Molecular FormulaC8H6F3NO
Molecular Weight189.14 g/mol
Exact Mass189.04
IUPAC Name(3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile
SMILESC=C(O)/C=C(\C(=C)C#N)C(F)(F)F
InChIInChI=1S/C8H6F3NO/c1-5(4-12)7(3-6(2)13)8(9,10)11/h3,13H,1-2H2/b7-3+
InChIKeyHCXSWNVIBWRGGX-XVNBXDOJSA-N
XLogP2.63
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile with MolForge

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

Launch Full Analysis

Related Compounds

(3E)-3-fluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 142974058
(3Z,7E,11E)-7,11-difluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile
CID 145464096
(3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile
CID 145464183
2-Fluoro-6-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carbonitrile
CID 163467942
(3Z)-3,4-difluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 177190443
(3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile
CID 118928177

Frequently Asked Questions

What is the IUPAC name of (3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile?
The IUPAC name of (3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile (CID 143092600) is (3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile?
The canonical SMILES for (3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile is C=C(O)/C=C(\C(=C)C#N)C(F)(F)F.
What is the InChIKey of (3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile?
The InChIKey is HCXSWNVIBWRGGX-XVNBXDOJSA-N. The full InChI is InChI=1S/C8H6F3NO/c1-5(4-12)7(3-6(2)13)8(9,10)11/h3,13H,1-2H2/b7-3+.
What are the key properties of (3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile?
(3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile has a molecular weight of 189.14 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile is sourced from PubChem (CID 143092600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).