2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene

C29H26F8 — CID 89134784

IUPAC2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene
SMILESCCC1CCC(c2ccc(-c3cc(F)c(-c4cc(F)c(C(C)C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C29H26F8/c1-3-16-4-6-17(7-5-16)18-8-9-21(22(30)10-18)19-11-25(33)28(26(34)12-19)20-13-23(31)27(24(32)14-20)15(2)29(35,36)37/h8-17H,3-7H2,1-2H3
InChIKeySAQOMCWTJMVXIG-UHFFFAOYSA-N
MW526.51 g/mol
LogP10.07
Rot. Bonds5

About 2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene

2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene (PubChem CID 89134784) has the molecular formula C29H26F8 and a molecular weight of 526.51 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene
PubChem CID89134784
Molecular FormulaC29H26F8
Molecular Weight526.51 g/mol
Exact Mass526.19
IUPAC Name2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene
SMILESCCC1CCC(c2ccc(-c3cc(F)c(-c4cc(F)c(C(C)C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C29H26F8/c1-3-16-4-6-17(7-5-16)18-8-9-21(22(30)10-18)19-11-25(33)28(26(34)12-19)20-13-23(31)27(24(32)14-20)15(2)29(35,36)37/h8-17H,3-7H2,1-2H3
InChIKeySAQOMCWTJMVXIG-UHFFFAOYSA-N
XLogP10.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene with MolForge

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Related Compounds

5-[4-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 88998813
1-[4-(4-ethylcyclohexyl)phenyl]-2,4-difluorobenzene
CID 67806520
7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
CID 58660666
1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 19702520
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 162555866
1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293858
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3,5-difluorobenzene
CID 139710939
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 147843126
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
CID 122469905

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene?
The IUPAC name of 2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene (CID 89134784) is 2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene is CCC1CCC(c2ccc(-c3cc(F)c(-c4cc(F)c(C(C)C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene?
The InChIKey is SAQOMCWTJMVXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F8/c1-3-16-4-6-17(7-5-16)18-8-9-21(22(30)10-18)19-11-25(33)28(26(34)12-19)20-13-23(31)27(24(32)14-20)15(2)29(35,36)37/h8-17H,3-7H2,1-2H3.
What are the key properties of 2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene?
2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene has a molecular weight of 526.51 g/mol, XLogP of 10.07, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 89134784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).