1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

C27H37F5 — CID 59247357

IUPAC1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
SMILESCCCCCCC1CCC(C2CCC(c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H37F5/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)23-17-25(28)24(26(29)18-23)15-16-27(30,31)32/h15-22H,2-14H2,1H3/b16-15+
InChIKeyBAGCOTHVULYUOQ-FOCLMDBBSA-N
MW456.58 g/mol
LogP9.59
Rot. Bonds8

About 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (PubChem CID 59247357) has the molecular formula C27H37F5 and a molecular weight of 456.58 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
PubChem CID59247357
Molecular FormulaC27H37F5
Molecular Weight456.58 g/mol
Exact Mass456.28
IUPAC Name1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
SMILESCCCCCCC1CCC(C2CCC(c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H37F5/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)23-17-25(28)24(26(29)18-23)15-16-27(30,31)32/h15-22H,2-14H2,1H3/b16-15+
InChIKeyBAGCOTHVULYUOQ-FOCLMDBBSA-N
XLogP9.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene with MolForge

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Related Compounds

1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247373
2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247524
5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786
2-heptyl-6-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867239
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247002
1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene
CID 67789259
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane
CID 145464110
2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870077
1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 139763400
1-fluoro-2-(trifluoromethyl)-4-[4-(4-undecylcyclohexyl)cyclohexyl]benzene
CID 139763396
2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837055

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The IUPAC name of 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (CID 59247357) is 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The canonical SMILES for 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is CCCCCCC1CCC(C2CCC(c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The InChIKey is BAGCOTHVULYUOQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H37F5/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)23-17-25(28)24(26(29)18-23)15-16-27(30,31)32/h15-22H,2-14H2,1H3/b16-15+.
What are the key properties of 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene has a molecular weight of 456.58 g/mol, XLogP of 9.59, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is sourced from PubChem (CID 59247357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).