1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene

C32H40F6O — CID 154527366

IUPAC1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene
SMILESCC1CCC(CCCCC2CCC(CCc3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C32H40F6O/c1-21-6-8-22(9-7-21)4-2-3-5-23-10-12-24(13-11-23)14-15-25-18-28(34)31(29(35)19-25)26-16-17-30(27(33)20-26)39-32(36,37)38/h16-24H,2-15H2,1H3
InChIKeyJETGVVUJNQQSHZ-UHFFFAOYSA-N
MW554.66 g/mol
LogP10.80
Rot. Bonds10

About 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene

1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene (PubChem CID 154527366) has the molecular formula C32H40F6O and a molecular weight of 554.66 g/mol. Its IUPAC name is 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene
PubChem CID154527366
Molecular FormulaC32H40F6O
Molecular Weight554.66 g/mol
Exact Mass554.30
IUPAC Name1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene
SMILESCC1CCC(CCCCC2CCC(CCc3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C32H40F6O/c1-21-6-8-22(9-7-21)4-2-3-5-23-10-12-24(13-11-23)14-15-25-18-28(34)31(29(35)19-25)26-16-17-30(27(33)20-26)39-32(36,37)38/h16-24H,2-15H2,1H3
InChIKeyJETGVVUJNQQSHZ-UHFFFAOYSA-N
XLogP10.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-difluoro-4-methylphenyl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene
CID 21136716
2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene
CID 19702464
5-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene;1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)phenyl]benzene;1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-propylcyclohexyl)phenyl]benzene;5-[4-(4-ethylcyclohexyl)phenyl]-1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 161310838
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952091
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium
CID 59931197
2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+)
CID 18720833
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383221
5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene
CID 139948737
5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene
CID 20705763
2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384679
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139870919

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene?
The IUPAC name of 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene (CID 154527366) is 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene?
The canonical SMILES for 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene is CC1CCC(CCCCC2CCC(CCc3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene?
The InChIKey is JETGVVUJNQQSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F6O/c1-21-6-8-22(9-7-21)4-2-3-5-23-10-12-24(13-11-23)14-15-25-18-28(34)31(29(35)19-25)26-16-17-30(27(33)20-26)39-32(36,37)38/h16-24H,2-15H2,1H3.
What are the key properties of 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene?
1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene has a molecular weight of 554.66 g/mol, XLogP of 10.80, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 154527366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).