1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene

C59H76F6O4 — CID 159409331

IUPAC1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene
SMILESCCCC1CCC(C2CCC(c3cccc(OCc4cccc(OC(F)(F)F)c4)c3)CC2)CC1.CCCCC1CCC(C2CCC(c3cccc(OCc4cccc(OC(F)(F)F)c4)c3)CC2)CC1
InChIInChI=1S/C30H39F3O2.C29H37F3O2/c1-2-3-6-22-11-13-24(14-12-22)25-15-17-26(18-16-25)27-8-5-9-28(20-27)34-21-23-7-4-10-29(19-23)35-30(31,32)33;1-2-5-21-10-12-23(13-11-21)24-14-16-25(17-15-24)26-7-4-8-27(19-26)33-20-22-6-3-9-28(18-22)34-29(30,31)32/h4-5,7-10,19-20,22,24-26H,2-3,6,11-18,21H2,1H3;3-4,6-9,18-19,21,23-25H,2,5,10-17,20H2,1H3
InChIKeyLOJJIGCTVWCXRM-UHFFFAOYSA-N
MW963.24 g/mol
LogP18.48
Rot. Bonds17

About 1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene

1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene (PubChem CID 159409331) has the molecular formula C59H76F6O4 and a molecular weight of 963.24 g/mol. Its IUPAC name is 1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene.

Molecular Properties

Compound Name1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene
PubChem CID159409331
Molecular FormulaC59H76F6O4
Molecular Weight963.24 g/mol
Exact Mass962.56
IUPAC Name1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene
SMILESCCCC1CCC(C2CCC(c3cccc(OCc4cccc(OC(F)(F)F)c4)c3)CC2)CC1.CCCCC1CCC(C2CCC(c3cccc(OCc4cccc(OC(F)(F)F)c4)c3)CC2)CC1
InChIInChI=1S/C30H39F3O2.C29H37F3O2/c1-2-3-6-22-11-13-24(14-12-22)25-15-17-26(18-16-25)27-8-5-9-28(20-27)34-21-23-7-4-10-29(19-23)35-30(31,32)33;1-2-5-21-10-12-23(13-11-21)24-14-16-25(17-15-24)26-7-4-8-27(19-26)33-20-22-6-3-9-28(18-22)34-29(30,31)32/h4-5,7-10,19-20,22,24-26H,2-3,6,11-18,21H2,1H3;3-4,6-9,18-19,21,23-25H,2,5,10-17,20H2,1H3
InChIKeyLOJJIGCTVWCXRM-UHFFFAOYSA-N
XLogP18.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.24
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene?
The IUPAC name of 1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene (CID 159409331) is 1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene.
What is the SMILES notation for 1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene?
The canonical SMILES for 1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene is CCCC1CCC(C2CCC(c3cccc(OCc4cccc(OC(F)(F)F)c4)c3)CC2)CC1.CCCCC1CCC(C2CCC(c3cccc(OCc4cccc(OC(F)(F)F)c4)c3)CC2)CC1.
What is the InChIKey of 1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene?
The InChIKey is LOJJIGCTVWCXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3O2.C29H37F3O2/c1-2-3-6-22-11-13-24(14-12-22)25-15-17-26(18-16-25)27-8-5-9-28(20-27)34-21-23-7-4-10-29(19-23)35-30(31,32)33;1-2-5-21-10-12-23(13-11-21)24-14-16-25(17-15-24)26-7-4-8-27(19-26)33-20-22-6-3-9-28(18-22)34-29(30,31)32/h4-5,7-10,19-20,22,24-26H,2-3,6,11-18,21H2,1H3;3-4,6-9,18-19,21,23-25H,2,5,10-17,20H2,1H3.
What are the key properties of 1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene?
1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene has a molecular weight of 963.24 g/mol, XLogP of 18.48, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]benzene is sourced from PubChem (CID 159409331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).