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

C13H14F2O2 — CID 144878693

IUPAC2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
SMILESC=C(/C=C(/F)C(=C)OC)C1=CC(F)=C(O)CC1
InChIInChI=1S/C13H14F2O2/c1-8(6-11(14)9(2)17-3)10-4-5-13(16)12(15)7-10/h6-7,16H,1-2,4-5H2,3H3/b11-6+
InChIKeySSFFAQXWOBXWAA-IZZDOVSWSA-N
MW240.25 g/mol
LogP4.02
Rot. Bonds4

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

2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol (PubChem CID 144878693) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
PubChem CID144878693
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
SMILESC=C(/C=C(/F)C(=C)OC)C1=CC(F)=C(O)CC1
InChIInChI=1S/C13H14F2O2/c1-8(6-11(14)9(2)17-3)10-4-5-13(16)12(15)7-10/h6-7,16H,1-2,4-5H2,3H3/b11-6+
InChIKeySSFFAQXWOBXWAA-IZZDOVSWSA-N
XLogP4.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 54.02
H-Bond Donors ≤ 51
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-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol
CID 144902473
2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 145097174
2-Fluoro-4-(1-methoxyethenyl)-1-methylcyclohexa-1,3-diene
CID 169859685
1-[(E)-3,3,3-trifluoro-1-methoxyprop-1-enyl]cyclohexene
CID 10632079
2-Methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol
CID 162565456
2-Methoxy-4-methylcyclohexa-1,3-dien-1-ol
CID 19350668
2-Methoxy-4-prop-2-enylcyclohexa-1,3-dien-1-ol
CID 19350674
4-Ethyl-1,2-dimethoxycyclohexa-1,3-diene
CID 89009961
4-(1-Methoxyethenyl)cyclohexa-1,3-dien-1-ol
CID 89091970
2-Ethoxy-4-ethyl-6-methylidenecyclohexa-1,3-dien-1-ol
CID 118064938
Ethane;3-methoxy-4-methylcyclohexa-1,3-dien-1-ol
CID 142915997
3-Methoxy-4-methylcyclohexa-1,3-dien-1-ol
CID 142915998

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
The IUPAC name of 2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol (CID 144878693) is 2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-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-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol is C=C(/C=C(/F)C(=C)OC)C1=CC(F)=C(O)CC1.
What is the InChIKey of 2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
The InChIKey is SSFFAQXWOBXWAA-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-8(6-11(14)9(2)17-3)10-4-5-13(16)12(15)7-10/h6-7,16H,1-2,4-5H2,3H3/b11-6+.
What are the key properties of 2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol has a molecular weight of 240.25 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 144878693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).