2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene

C27H29F7O — CID 122469905

IUPAC2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
SMILESCCC1CCC(C2CCC(c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C27H29F7O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-21(28)25(22(29)12-19)20-13-23(30)26(24(31)14-20)35-27(32,33)34/h11-18H,2-10H2,1H3
InChIKeyUAFFSZRBZUVTPW-UHFFFAOYSA-N
MW502.51 g/mol
LogP9.30
Rot. Bonds5

About 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene

2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene (PubChem CID 122469905) has the molecular formula C27H29F7O and a molecular weight of 502.51 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
PubChem CID122469905
Molecular FormulaC27H29F7O
Molecular Weight502.51 g/mol
Exact Mass502.21
IUPAC Name2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
SMILESCCC1CCC(C2CCC(c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C27H29F7O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-21(28)25(22(29)12-19)20-13-23(30)26(24(31)14-20)35-27(32,33)34/h11-18H,2-10H2,1H3
InChIKeyUAFFSZRBZUVTPW-UHFFFAOYSA-N
XLogP9.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene with MolForge

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Related Compounds

5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 122472506
1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54450145
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
5-[4-[2-(4-ethylcyclohexyl)propyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 139710881
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 139710874
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384304
2-but-3-enyl-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869372
5-[4-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 67588955
5-[4-[4-(4-cyclobutylcyclohexyl)phenyl]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 158470893
5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 18344446

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene?
The IUPAC name of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene (CID 122469905) is 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene is CCC1CCC(C2CCC(c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene?
The InChIKey is UAFFSZRBZUVTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F7O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-21(28)25(22(29)12-19)20-13-23(30)26(24(31)14-20)35-27(32,33)34/h11-18H,2-10H2,1H3.
What are the key properties of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene?
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene has a molecular weight of 502.51 g/mol, XLogP of 9.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene is sourced from PubChem (CID 122469905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).