1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene

C35H50F8O — CID 20750894

IUPAC1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene
SMILESCCCCCC1CCC(c2ccc(OC(F)(F)C3CCC(C4CCC(CCC)CC4)CC3)c(C(F)(F)F)c2C(F)(F)F)CC1
InChIInChI=1S/C35H50F8O/c1-3-5-6-8-24-11-15-27(16-12-24)29-21-22-30(32(34(39,40)41)31(29)33(36,37)38)44-35(42,43)28-19-17-26(18-20-28)25-13-9-23(7-4-2)10-14-25/h21-28H,3-20H2,1-2H3
InChIKeySNKVNBMHBHEQGT-UHFFFAOYSA-N
MW638.77 g/mol
LogP12.96
Rot. Bonds11

About 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene

1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene (PubChem CID 20750894) has the molecular formula C35H50F8O and a molecular weight of 638.77 g/mol. Its IUPAC name is 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene
PubChem CID20750894
Molecular FormulaC35H50F8O
Molecular Weight638.77 g/mol
Exact Mass638.37
IUPAC Name1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene
SMILESCCCCCC1CCC(c2ccc(OC(F)(F)C3CCC(C4CCC(CCC)CC4)CC3)c(C(F)(F)F)c2C(F)(F)F)CC1
InChIInChI=1S/C35H50F8O/c1-3-5-6-8-24-11-15-27(16-12-24)29-21-22-30(32(34(39,40)41)31(29)33(36,37)38)44-35(42,43)28-19-17-26(18-20-28)25-13-9-23(7-4-2)10-14-25/h21-28H,3-20H2,1-2H3
InChIKeySNKVNBMHBHEQGT-UHFFFAOYSA-N
XLogP12.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene with MolForge

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Related Compounds

1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene
CID 20750880
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 18352363
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenol
CID 141298262
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 144696221
1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 76699954
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
CID 20750903
2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 139779219
1-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)benzene
CID 173398550

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene (CID 20750894) is 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene is CCCCCC1CCC(c2ccc(OC(F)(F)C3CCC(C4CCC(CCC)CC4)CC3)c(C(F)(F)F)c2C(F)(F)F)CC1.
What is the InChIKey of 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene?
The InChIKey is SNKVNBMHBHEQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50F8O/c1-3-5-6-8-24-11-15-27(16-12-24)29-21-22-30(32(34(39,40)41)31(29)33(36,37)38)44-35(42,43)28-19-17-26(18-20-28)25-13-9-23(7-4-2)10-14-25/h21-28H,3-20H2,1-2H3.
What are the key properties of 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene?
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene has a molecular weight of 638.77 g/mol, XLogP of 12.96, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 20750894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).