4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane

C48H54F12O2 — CID 160811694

IUPAC4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane
SMILESC.CCCC1CCC(c2ccc(C(F)(F)Oc3ccc(C(F)(F)F)c(F)c3)cc2)CC1.CCCCC1CCC(c2ccc(C(F)(F)Oc3ccc(C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C24H26F6O.C23H24F6O.CH4/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)24(29,30)31-20-13-14-21(22(25)15-20)23(26,27)28;1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)23(28,29)30-19-12-13-20(21(24)14-19)22(25,26)27;/h9-17H,2-8H2,1H3;8-16H,2-7H2,1H3;1H4
InChIKeySEJMUFDCFRUSMZ-UHFFFAOYSA-N
MW890.93 g/mol
LogP17.12
Rot. Bonds13

About 4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane

4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane (PubChem CID 160811694) has the molecular formula C48H54F12O2 and a molecular weight of 890.93 g/mol. Its IUPAC name is 4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane.

Molecular Properties

Compound Name4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane
PubChem CID160811694
Molecular FormulaC48H54F12O2
Molecular Weight890.93 g/mol
Exact Mass890.39
IUPAC Name4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane
SMILESC.CCCC1CCC(c2ccc(C(F)(F)Oc3ccc(C(F)(F)F)c(F)c3)cc2)CC1.CCCCC1CCC(c2ccc(C(F)(F)Oc3ccc(C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C24H26F6O.C23H24F6O.CH4/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)24(29,30)31-20-13-14-21(22(25)15-20)23(26,27)28;1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)23(28,29)30-19-12-13-20(21(24)14-19)22(25,26)27;/h9-17H,2-8H2,1H3;8-16H,2-7H2,1H3;1H4
InChIKeySEJMUFDCFRUSMZ-UHFFFAOYSA-N
XLogP17.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.93
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane with MolForge

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Related Compounds

5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157
1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-ethoxybenzene
CID 153454405
4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2,6-dimethylphenol
CID 121323745
4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
CID 139812818
N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide
CID 134244884
2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 59328778
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59328842
5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 59328444
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
5-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70177526

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane?
The IUPAC name of 4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane (CID 160811694) is 4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane.
What is the SMILES notation for 4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane?
The canonical SMILES for 4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane is C.CCCC1CCC(c2ccc(C(F)(F)Oc3ccc(C(F)(F)F)c(F)c3)cc2)CC1.CCCCC1CCC(c2ccc(C(F)(F)Oc3ccc(C(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of 4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane?
The InChIKey is SEJMUFDCFRUSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6O.C23H24F6O.CH4/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)24(29,30)31-20-13-14-21(22(25)15-20)23(26,27)28;1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)23(28,29)30-19-12-13-20(21(24)14-19)22(25,26)27;/h9-17H,2-8H2,1H3;8-16H,2-7H2,1H3;1H4.
What are the key properties of 4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane?
4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane has a molecular weight of 890.93 g/mol, XLogP of 17.12, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane is sourced from PubChem (CID 160811694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).