2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene

C23H22F8O — CID 90179680

IUPAC2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(CCC3CCC(C(F)(F)OC(F)(F)F)CC3)c(F)c2)c(F)c1
InChIInChI=1S/C23H22F8O/c1-13-2-8-17(19(24)10-13)15-11-20(25)18(21(26)12-15)9-5-14-3-6-16(7-4-14)22(27,28)32-23(29,30)31/h2,8,10-12,14,16H,3-7,9H2,1H3
InChIKeyUOZOJOSCXLBXQO-UHFFFAOYSA-N
MW466.41 g/mol
LogP7.95
Rot. Bonds6

About 2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene

2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene (PubChem CID 90179680) has the molecular formula C23H22F8O and a molecular weight of 466.41 g/mol. Its IUPAC name is 2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene.

Molecular Properties

Compound Name2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
PubChem CID90179680
Molecular FormulaC23H22F8O
Molecular Weight466.41 g/mol
Exact Mass466.15
IUPAC Name2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(CCC3CCC(C(F)(F)OC(F)(F)F)CC3)c(F)c2)c(F)c1
InChIInChI=1S/C23H22F8O/c1-13-2-8-17(19(24)10-13)15-11-20(25)18(21(26)12-15)9-5-14-3-6-16(7-4-14)22(27,28)32-23(29,30)31/h2,8,10-12,14,16H,3-7,9H2,1H3
InChIKeyUOZOJOSCXLBXQO-UHFFFAOYSA-N
XLogP7.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20705646
5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90179493
5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90180125
2-fluoro-4-(4-methylphenyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 121399728
5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene
CID 59247573
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
1,3-difluoro-2-(fluoromethyl)-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 59557505
2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene
CID 154527598
2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene
CID 90179691
2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328375
[4-(2-fluoro-4-methylphenyl)-2,6-dimethylphenyl]methanamine
CID 172876736
5-[4-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-fluorophenyl]-1,3-difluoro-2-(3-fluoro-4-methylphenyl)benzene
CID 18344427

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene?
The IUPAC name of 2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene (CID 90179680) is 2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene.
What is the SMILES notation for 2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene?
The canonical SMILES for 2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene is Cc1ccc(-c2cc(F)c(CCC3CCC(C(F)(F)OC(F)(F)F)CC3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene?
The InChIKey is UOZOJOSCXLBXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F8O/c1-13-2-8-17(19(24)10-13)15-11-20(25)18(21(26)12-15)9-5-14-3-6-16(7-4-14)22(27,28)32-23(29,30)31/h2,8,10-12,14,16H,3-7,9H2,1H3.
What are the key properties of 2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene?
2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene has a molecular weight of 466.41 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene is sourced from PubChem (CID 90179680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).