(3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol

C19H22F2O — CID 143134262

IUPAC(3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol
SMILESC=C/C(O)=C\C=C(/C)C1(c2ccc(F)c(F)c2)CCCCC1
InChIInChI=1S/C19H22F2O/c1-3-16(22)9-7-14(2)19(11-5-4-6-12-19)15-8-10-17(20)18(21)13-15/h3,7-10,13,22H,1,4-6,11-12H2,2H3/b14-7+,16-9+
InChIKeyPFLCMLBDLCSVTI-APTFWKJFSA-N
MW304.38 g/mol
LogP5.74
Rot. Bonds4

About (3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol

(3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol (PubChem CID 143134262) has the molecular formula C19H22F2O and a molecular weight of 304.38 g/mol. Its IUPAC name is (3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol
PubChem CID143134262
Molecular FormulaC19H22F2O
Molecular Weight304.38 g/mol
Exact Mass304.16
IUPAC Name(3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol
SMILESC=C/C(O)=C\C=C(/C)C1(c2ccc(F)c(F)c2)CCCCC1
InChIInChI=1S/C19H22F2O/c1-3-16(22)9-7-14(2)19(11-5-4-6-12-19)15-8-10-17(20)18(21)13-15/h3,7-10,13,22H,1,4-6,11-12H2,2H3/b14-7+,16-9+
InChIKeyPFLCMLBDLCSVTI-APTFWKJFSA-N
XLogP5.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.38
LogP ≤ 55.74
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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Related Compounds

(2E,4E)-5-[1-(3-fluorophenyl)cyclohexyl]hexa-2,4-dien-2-ol
CID 143134266
methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate
CID 116963872
1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde
CID 86614756
1-[1-(3-fluoro-4-methoxyphenyl)cyclohexyl]ethanone
CID 82297467
1-[1-(4-bromo-3-fluorophenyl)cyclopentyl]ethanone
CID 117046363
1-[1-(4-amino-3-fluorophenyl)cyclopentyl]ethanone
CID 117046703
4-[1-(4-ethenylcyclohexyl)cyclohexyl]-1,2-difluorobenzene
CID 23509160
1-(3-fluoro-4-hydroxyphenyl)cyclopentane-1-carboxylic acid
CID 82617664
1-[1-(3,4-difluorophenyl)cyclohexyl]-N,N-dimethylmethanamine
CID 53321081
1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile
CID 66685213
1-(3,4-difluorophenyl)cyclobutane-1-carbaldehyde
CID 22722131
1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 84800517

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol?
The IUPAC name of (3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol (CID 143134262) is (3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol.
What is the SMILES notation for (3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol?
The canonical SMILES for (3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol is C=C/C(O)=C\C=C(/C)C1(c2ccc(F)c(F)c2)CCCCC1.
What is the InChIKey of (3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol?
The InChIKey is PFLCMLBDLCSVTI-APTFWKJFSA-N. The full InChI is InChI=1S/C19H22F2O/c1-3-16(22)9-7-14(2)19(11-5-4-6-12-19)15-8-10-17(20)18(21)13-15/h3,7-10,13,22H,1,4-6,11-12H2,2H3/b14-7+,16-9+.
What are the key properties of (3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol?
(3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol has a molecular weight of 304.38 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[1-(3,4-difluorophenyl)cyclohexyl]hepta-1,3,5-trien-3-ol is sourced from PubChem (CID 143134262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).