2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene

C25H32F4O — CID 54105298

IUPAC2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene
SMILESC=CC=CCCC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H32F4O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-24(23(26)17-22)30-25(27,28)29/h2-4,15-21H,1,5-14H2
InChIKeyNDICZIVBJJLUCL-UHFFFAOYSA-N
MW424.52 g/mol
LogP8.33
Rot. Bonds7

About 2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene

2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene (PubChem CID 54105298) has the molecular formula C25H32F4O and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene
PubChem CID54105298
Molecular FormulaC25H32F4O
Molecular Weight424.52 g/mol
Exact Mass424.24
IUPAC Name2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene
SMILESC=CC=CCCC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H32F4O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-24(23(26)17-22)30-25(27,28)29/h2-4,15-21H,1,5-14H2
InChIKeyNDICZIVBJJLUCL-UHFFFAOYSA-N
XLogP8.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3-trifluoro-5-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]benzene
CID 54186693
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139629446
2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 19695594
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 139629293
4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 22446775
2-but-3-enyl-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866202
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
2-fluoro-4-(3-propylcyclopentyl)-1-(trifluoromethoxy)benzene
CID 58555462
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 59329157
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045467
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene (CID 54105298) is 2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene is C=CC=CCCC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene?
The InChIKey is NDICZIVBJJLUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F4O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-24(23(26)17-22)30-25(27,28)29/h2-4,15-21H,1,5-14H2.
What are the key properties of 2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene?
2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene has a molecular weight of 424.52 g/mol, XLogP of 8.33, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 54105298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).