1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene

C22H22F6O — CID 154519551

IUPAC1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene
SMILESCOc1ccc(-c2ccc(C3CCC(C)CC3)cc2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C22H22F6O/c1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-12-18(29-2)20(22(26,27)28)19(17)21(23,24)25/h7-14H,3-6H2,1-2H3
InChIKeyUXVLTVJHENYHKJ-UHFFFAOYSA-N
MW416.41 g/mol
LogP7.69
Rot. Bonds3

About 1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene

1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene (PubChem CID 154519551) has the molecular formula C22H22F6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene
PubChem CID154519551
Molecular FormulaC22H22F6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene
SMILESCOc1ccc(-c2ccc(C3CCC(C)CC3)cc2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C22H22F6O/c1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-12-18(29-2)20(22(26,27)28)19(17)21(23,24)25/h7-14H,3-6H2,1-2H3
InChIKeyUXVLTVJHENYHKJ-UHFFFAOYSA-N
XLogP7.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane
CID 162548603
1-ethoxy-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-3-(trifluoromethyl)benzene
CID 143115064
1,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]-2-(trifluoromethyl)benzene
CID 155471466
1-methoxy-4-(4-methylphenyl)-2,3-bis(trifluoromethyl)benzene
CID 162548604
2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 145449238
2-fluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144809449
2-fluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;fluoromethane
CID 123561678
1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene
CID 20750897
2,3-difluoro-1-methoxy-4-(4-methylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane
CID 159164555
1,3-difluoro-5-[2-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl]-2-(trifluoromethyl)benzene
CID 162555993
1-methoxy-4-(4-methylcyclohexyl)benzene;hydrate
CID 144745908
[4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 20750984

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene?
The IUPAC name of 1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene (CID 154519551) is 1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene is COc1ccc(-c2ccc(C3CCC(C)CC3)cc2)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene?
The InChIKey is UXVLTVJHENYHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6O/c1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-12-18(29-2)20(22(26,27)28)19(17)21(23,24)25/h7-14H,3-6H2,1-2H3.
What are the key properties of 1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene?
1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene has a molecular weight of 416.41 g/mol, XLogP of 7.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 154519551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).