1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane

C22H32F4O — CID 89202331

IUPAC1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane
SMILESC/C=C(F)\C(=C/C=C(\C)C1CCC(C2CCC(C)CC2)CC1)OC(F)(F)F
InChIInChI=1S/C22H32F4O/c1-4-20(23)21(27-22(24,25)26)14-7-16(3)17-10-12-19(13-11-17)18-8-5-15(2)6-9-18/h4,7,14-15,17-19H,5-6,8-13H2,1-3H3/b16-7+,20-4+,21-14+
InChIKeyVWSSWNICYYXTFU-KOTZPITJSA-N
MW388.49 g/mol
LogP7.86
Rot. Bonds5

About 1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane

1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 89202331) has the molecular formula C22H32F4O and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane
PubChem CID89202331
Molecular FormulaC22H32F4O
Molecular Weight388.49 g/mol
Exact Mass388.24
IUPAC Name1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane
SMILESC/C=C(F)\C(=C/C=C(\C)C1CCC(C2CCC(C)CC2)CC1)OC(F)(F)F
InChIInChI=1S/C22H32F4O/c1-4-20(23)21(27-22(24,25)26)14-7-16(3)17-10-12-19(13-11-17)18-8-5-15(2)6-9-18/h4,7,14-15,17-19H,5-6,8-13H2,1-3H3/b16-7+,20-4+,21-14+
InChIKeyVWSSWNICYYXTFU-KOTZPITJSA-N
XLogP7.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 57.86
H-Bond Donors ≤ 50
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 1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane (CID 89202331) is 1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane is C/C=C(F)\C(=C/C=C(\C)C1CCC(C2CCC(C)CC2)CC1)OC(F)(F)F.
What is the InChIKey of 1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is VWSSWNICYYXTFU-KOTZPITJSA-N. The full InChI is InChI=1S/C22H32F4O/c1-4-20(23)21(27-22(24,25)26)14-7-16(3)17-10-12-19(13-11-17)18-8-5-15(2)6-9-18/h4,7,14-15,17-19H,5-6,8-13H2,1-3H3/b16-7+,20-4+,21-14+.
What are the key properties of 1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane?
1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane has a molecular weight of 388.49 g/mol, XLogP of 7.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 89202331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).