1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene

C34H54F2O — CID 67896108

IUPAC1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
SMILESCCCCC1CCC(C2CCC(CCc3ccc(OCC4CCC(CCC)CC4)c(F)c3F)CC2)CC1
InChIInChI=1S/C34H54F2O/c1-3-5-7-26-12-17-29(18-13-26)30-19-14-27(15-20-30)16-21-31-22-23-32(34(36)33(31)35)37-24-28-10-8-25(6-4-2)9-11-28/h22-23,25-30H,3-21,24H2,1-2H3
InChIKeyBMBZRXOPXFWRRJ-UHFFFAOYSA-N
MW516.80 g/mol
LogP10.69
Rot. Bonds12

About 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene

1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene (PubChem CID 67896108) has the molecular formula C34H54F2O and a molecular weight of 516.80 g/mol. Its IUPAC name is 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene.

Molecular Properties

Compound Name1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
PubChem CID67896108
Molecular FormulaC34H54F2O
Molecular Weight516.80 g/mol
Exact Mass516.41
IUPAC Name1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
SMILESCCCCC1CCC(C2CCC(CCc3ccc(OCC4CCC(CCC)CC4)c(F)c3F)CC2)CC1
InChIInChI=1S/C34H54F2O/c1-3-5-7-26-12-17-29(18-13-26)30-19-14-27(15-20-30)16-21-31-22-23-32(34(36)33(31)35)37-24-28-10-8-25(6-4-2)9-11-28/h22-23,25-30H,3-21,24H2,1-2H3
InChIKeyBMBZRXOPXFWRRJ-UHFFFAOYSA-N
XLogP10.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.80
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene with MolForge

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Related Compounds

1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
CID 67896160
1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 67895712
1-(butoxymethyl)-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene
CID 70364300
1-[2-(4-cyclobutylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
CID 118119075
2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967423
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
2,3-difluoro-1-pentyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene;2,3-difluoro-1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 158295310
1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene;1-butoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;2,3-difluoro-1-propyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene;1-ethoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene;1-ethoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxybenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-pentylbenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propylbenzene;1-ethyl-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene
CID 158791699
2-[(4-butoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967334
1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene
CID 18658955

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene?
The IUPAC name of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene (CID 67896108) is 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene.
What is the SMILES notation for 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene?
The canonical SMILES for 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene is CCCCC1CCC(C2CCC(CCc3ccc(OCC4CCC(CCC)CC4)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene?
The InChIKey is BMBZRXOPXFWRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54F2O/c1-3-5-7-26-12-17-29(18-13-26)30-19-14-27(15-20-30)16-21-31-22-23-32(34(36)33(31)35)37-24-28-10-8-25(6-4-2)9-11-28/h22-23,25-30H,3-21,24H2,1-2H3.
What are the key properties of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene?
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene has a molecular weight of 516.80 g/mol, XLogP of 10.69, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene is sourced from PubChem (CID 67896108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).