(3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol

C12H13FO — CID 145126395

IUPAC(3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol
SMILESC=C(O)/C=C(/F)C(=C)C1=CC=CCC1
InChIInChI=1S/C12H13FO/c1-9(14)8-12(13)10(2)11-6-4-3-5-7-11/h3-4,6,8,14H,1-2,5,7H2/b12-8+
InChIKeyLUGFAKBFRRNPJE-XYOKQWHBSA-N
MW192.23 g/mol
LogP3.74
Rot. Bonds3

About (3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol

(3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol (PubChem CID 145126395) has the molecular formula C12H13FO and a molecular weight of 192.23 g/mol. Its IUPAC name is (3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol
PubChem CID145126395
Molecular FormulaC12H13FO
Molecular Weight192.23 g/mol
Exact Mass192.10
IUPAC Name(3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol
SMILESC=C(O)/C=C(/F)C(=C)C1=CC=CCC1
InChIInChI=1S/C12H13FO/c1-9(14)8-12(13)10(2)11-6-4-3-5-7-11/h3-4,6,8,14H,1-2,5,7H2/b12-8+
InChIKeyLUGFAKBFRRNPJE-XYOKQWHBSA-N
XLogP3.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol?
The IUPAC name of (3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol (CID 145126395) is (3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol?
The canonical SMILES for (3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol is C=C(O)/C=C(/F)C(=C)C1=CC=CCC1.
What is the InChIKey of (3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol?
The InChIKey is LUGFAKBFRRNPJE-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H13FO/c1-9(14)8-12(13)10(2)11-6-4-3-5-7-11/h3-4,6,8,14H,1-2,5,7H2/b12-8+.
What are the key properties of (3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol?
(3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol has a molecular weight of 192.23 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol is sourced from PubChem (CID 145126395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).