2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol

C12H12F2O2 — CID 145097174

IUPAC2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
SMILESC=C(/C=C(/F)C(=C)O)C1=CC(F)=C(O)CC1
InChIInChI=1S/C12H12F2O2/c1-7(5-10(13)8(2)15)9-3-4-12(16)11(14)6-9/h5-6,15-16H,1-4H2/b10-5+
InChIKeyKPBCWWKXQIUZCJ-BJMVGYQFSA-N
MW226.22 g/mol
LogP3.93
Rot. Bonds3

About 2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol

2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol (PubChem CID 145097174) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
PubChem CID145097174
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
SMILESC=C(/C=C(/F)C(=C)O)C1=CC(F)=C(O)CC1
InChIInChI=1S/C12H12F2O2/c1-7(5-10(13)8(2)15)9-3-4-12(16)11(14)6-9/h5-6,15-16H,1-4H2/b10-5+
InChIKeyKPBCWWKXQIUZCJ-BJMVGYQFSA-N
XLogP3.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol 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

6-Methylidene-4-(trifluoromethyl)cyclohexa-1,3-dien-1-ol
CID 70223356
2-(Difluoromethyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol
CID 90939794
[4-(Trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanol
CID 129304163
(5Z)-5-ethylidene-3,4-difluoro-2-[(E)-prop-1-enyl]cyclopenten-1-ol
CID 141999052
(2E,4E)-6-methylidene-3-(trifluoromethyl)nona-2,4-dien-5-ol
CID 143740867
5,6-Difluoro-4-(2-fluoropropyl)cyclohexa-1,3-dien-1-ol
CID 144328701
2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 144878693
4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 144896561
4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol
CID 144896570
(3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol
CID 144902473
3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 144980609
5-(1,1-Difluoroethyl)cyclohexa-1,5-dien-1-ol
CID 147264618

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
The IUPAC name of 2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol (CID 145097174) is 2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol is C=C(/C=C(/F)C(=C)O)C1=CC(F)=C(O)CC1.
What is the InChIKey of 2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
The InChIKey is KPBCWWKXQIUZCJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-7(5-10(13)8(2)15)9-3-4-12(16)11(14)6-9/h5-6,15-16H,1-4H2/b10-5+.
What are the key properties of 2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol has a molecular weight of 226.22 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 145097174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).