4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene

C29H38F6O — CID 122502192

IUPAC4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
SMILESCC1CCC(/C=C/C2CCC(C(F)(F)OC3CCC(c4ccc(C(F)(F)F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C29H38F6O/c1-19-2-4-20(5-3-19)6-7-21-8-13-24(14-9-21)29(34,35)36-25-15-10-22(11-16-25)23-12-17-26(27(30)18-23)28(31,32)33/h6-7,12,17-22,24-25H,2-5,8-11,13-16H2,1H3/b7-6+
InChIKeyYWTDFGYCLMXQIQ-VOTSOKGWSA-N
MW516.61 g/mol
LogP9.67
Rot. Bonds6

About 4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene

4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene (PubChem CID 122502192) has the molecular formula C29H38F6O and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
PubChem CID122502192
Molecular FormulaC29H38F6O
Molecular Weight516.61 g/mol
Exact Mass516.28
IUPAC Name4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
SMILESCC1CCC(/C=C/C2CCC(C(F)(F)OC3CCC(c4ccc(C(F)(F)F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C29H38F6O/c1-19-2-4-20(5-3-19)6-7-21-8-13-24(14-9-21)29(34,35)36-25-15-10-22(11-16-25)23-12-17-26(27(30)18-23)28(31,32)33/h6-7,12,17-22,24-25H,2-5,8-11,13-16H2,1H3/b7-6+
InChIKeyYWTDFGYCLMXQIQ-VOTSOKGWSA-N
XLogP9.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene
CID 144902461
2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 22915757
1-[(3,4-difluorophenoxy)-difluoromethyl]-4-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]cyclohexyl]-2-fluorobenzene
CID 89280387
4-[4-[[4-[difluoro-(4-propylcyclohexyl)methoxy]cyclohexyl]-difluoromethoxy]cyclohexyl]-1,2-difluorobenzene
CID 89280493
4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 54065273
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 18657444
2-fluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 19695440
5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene
CID 21134601
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 122502276
4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene
CID 122502250

Frequently Asked Questions

What is the IUPAC name of 4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene (CID 122502192) is 4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene is CC1CCC(/C=C/C2CCC(C(F)(F)OC3CCC(c4ccc(C(F)(F)F)c(F)c4)CC3)CC2)CC1.
What is the InChIKey of 4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene?
The InChIKey is YWTDFGYCLMXQIQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H38F6O/c1-19-2-4-20(5-3-19)6-7-21-8-13-24(14-9-21)29(34,35)36-25-15-10-22(11-16-25)23-12-17-26(27(30)18-23)28(31,32)33/h6-7,12,17-22,24-25H,2-5,8-11,13-16H2,1H3/b7-6+.
What are the key properties of 4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene?
4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene has a molecular weight of 516.61 g/mol, XLogP of 9.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 122502192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).