1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene

C31H38F6O — CID 139710938

IUPAC1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene
SMILESCCCC1CCC(C(C)CC2CCC(c3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C31H38F6O/c1-3-4-20-5-9-22(10-6-20)19(2)15-21-7-11-23(12-8-21)25-17-27(33)30(28(34)18-25)24-13-14-29(26(32)16-24)38-31(35,36)37/h13-14,16-23H,3-12,15H2,1-2H3
InChIKeyDJHJKJSDBCHFEL-UHFFFAOYSA-N
MW540.63 g/mol
LogP10.58
Rot. Bonds8

About 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene

1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene (PubChem CID 139710938) has the molecular formula C31H38F6O and a molecular weight of 540.63 g/mol. Its IUPAC name is 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene
PubChem CID139710938
Molecular FormulaC31H38F6O
Molecular Weight540.63 g/mol
Exact Mass540.28
IUPAC Name1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene
SMILESCCCC1CCC(C(C)CC2CCC(c3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C31H38F6O/c1-3-4-20-5-9-22(10-6-20)19(2)15-21-7-11-23(12-8-21)25-17-27(33)30(28(34)18-25)24-13-14-29(26(32)16-24)38-31(35,36)37/h13-14,16-23H,3-12,15H2,1-2H3
InChIKeyDJHJKJSDBCHFEL-UHFFFAOYSA-N
XLogP10.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 139710874
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
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
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]benzene
CID 59328560
1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene
CID 139710805
1,2-difluoro-4-[4-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]phenyl]benzene
CID 139710818
5-[4-[2-(4-ethylcyclohexyl)propyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 139710881
2-fluoro-4-(3-propylcyclopentyl)-1-(trifluoromethoxy)benzene
CID 58555462
5-[4-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 139710793
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene
CID 19702571

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene?
The IUPAC name of 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene (CID 139710938) is 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene?
The canonical SMILES for 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene is CCCC1CCC(C(C)CC2CCC(c3cc(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-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene?
The InChIKey is DJHJKJSDBCHFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F6O/c1-3-4-20-5-9-22(10-6-20)19(2)15-21-7-11-23(12-8-21)25-17-27(33)30(28(34)18-25)24-13-14-29(26(32)16-24)38-31(35,36)37/h13-14,16-23H,3-12,15H2,1-2H3.
What are the key properties of 1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene?
1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene has a molecular weight of 540.63 g/mol, XLogP of 10.58, 8 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-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene is sourced from PubChem (CID 139710938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).