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

C29H32F8O2 — CID 162547275

IUPAC2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene
SMILESCC1CCC(CCC2CCC(c3cc(F)c(OC(F)(F)c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C29H32F8O2/c1-17-2-4-18(5-3-17)6-7-19-8-10-20(11-9-19)21-14-24(31)27(25(32)15-21)39-28(33,34)22-12-13-26(23(30)16-22)38-29(35,36)37/h12-20H,2-11H2,1H3
InChIKeyPUPMROXCNNRFPY-UHFFFAOYSA-N
MW564.56 g/mol
LogP10.01
Rot. Bonds8

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

2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene (PubChem CID 162547275) has the molecular formula C29H32F8O2 and a molecular weight of 564.56 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene
PubChem CID162547275
Molecular FormulaC29H32F8O2
Molecular Weight564.56 g/mol
Exact Mass564.23
IUPAC Name2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene
SMILESCC1CCC(CCC2CCC(c3cc(F)c(OC(F)(F)c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C29H32F8O2/c1-17-2-4-18(5-3-17)6-7-19-8-10-20(11-9-19)21-14-24(31)27(25(32)15-21)39-28(33,34)22-12-13-26(23(30)16-22)38-29(35,36)37/h12-20H,2-11H2,1H3
InChIKeyPUPMROXCNNRFPY-UHFFFAOYSA-N
XLogP10.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
1,3-difluoro-5-(4-methylcyclohexyl)-2-(trifluoromethoxy)benzene
CID 20591337
2-fluoro-4-(3-propylcyclopentyl)-1-(trifluoromethoxy)benzene
CID 58555462
1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-2-(trifluoromethyl)benzene;1-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 91212587
1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene
CID 67589680
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837275
1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene
CID 139710938
5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 54414712
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
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
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 122472506
2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 139748673

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene?
The IUPAC name of 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene (CID 162547275) is 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene.
What is the SMILES notation for 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene?
The canonical SMILES for 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene is CC1CCC(CCC2CCC(c3cc(F)c(OC(F)(F)c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene?
The InChIKey is PUPMROXCNNRFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F8O2/c1-17-2-4-18(5-3-17)6-7-19-8-10-20(11-9-19)21-14-24(31)27(25(32)15-21)39-28(33,34)22-12-13-26(23(30)16-22)38-29(35,36)37/h12-20H,2-11H2,1H3.
What are the key properties of 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene?
2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene has a molecular weight of 564.56 g/mol, XLogP of 10.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]-1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene is sourced from PubChem (CID 162547275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).