2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene

C41H46F4O2 — CID 145449238

IUPAC2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
SMILESCCOc1ccc(-c2ccc(C3CCC(C)CC3)cc2)c(F)c1F.COc1ccc(-c2ccc(C3CCC(C)CC3)cc2)c(F)c1F
InChIInChI=1S/C21H24F2O.C20H22F2O/c1-3-24-19-13-12-18(20(22)21(19)23)17-10-8-16(9-11-17)15-6-4-14(2)5-7-15;1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-12-18(23-2)20(22)19(17)21/h8-15H,3-7H2,1-2H3;7-14H,3-6H2,1-2H3
InChIKeyFEGNNOAFQOHOLI-UHFFFAOYSA-N
MW646.81 g/mol
LogP12.26
Rot. Bonds7

About 2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene

2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene (PubChem CID 145449238) has the molecular formula C41H46F4O2 and a molecular weight of 646.81 g/mol. Its IUPAC name is 2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
PubChem CID145449238
Molecular FormulaC41H46F4O2
Molecular Weight646.81 g/mol
Exact Mass646.34
IUPAC Name2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
SMILESCCOc1ccc(-c2ccc(C3CCC(C)CC3)cc2)c(F)c1F.COc1ccc(-c2ccc(C3CCC(C)CC3)cc2)c(F)c1F
InChIInChI=1S/C21H24F2O.C20H22F2O/c1-3-24-19-13-12-18(20(22)21(19)23)17-10-8-16(9-11-17)15-6-4-14(2)5-7-15;1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-12-18(23-2)20(22)19(17)21/h8-15H,3-7H2,1-2H3;7-14H,3-6H2,1-2H3
InChIKeyFEGNNOAFQOHOLI-UHFFFAOYSA-N
XLogP12.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144647908
4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexan-1-amine
CID 163615005
1-ethoxy-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-3-(trifluoromethyl)benzene
CID 143115064
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]ethanamine
CID 131994381
CID 67612605
CID 67612605
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-ethoxy-2,3-difluoro-4-[4-[4-(3-propylcyclopentyl)cyclohexyl]phenyl]benzene
CID 58555645
1-ethoxy-2,3-difluoro-4-[4-[4-(2-fluorobut-1-enyl)cyclohexyl]phenyl]benzene
CID 123167531
(Z)-3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]-2-fluoroprop-2-en-1-ol
CID 118316481
CID 19609427
CID 19609427
1-butoxy-4-(4-cyclohexylphenyl)-2,3-difluorobenzene
CID 173349643

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene (CID 145449238) is 2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene is CCOc1ccc(-c2ccc(C3CCC(C)CC3)cc2)c(F)c1F.COc1ccc(-c2ccc(C3CCC(C)CC3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The InChIKey is FEGNNOAFQOHOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2O.C20H22F2O/c1-3-24-19-13-12-18(20(22)21(19)23)17-10-8-16(9-11-17)15-6-4-14(2)5-7-15;1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-12-18(23-2)20(22)19(17)21/h8-15H,3-7H2,1-2H3;7-14H,3-6H2,1-2H3.
What are the key properties of 2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene?
2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene has a molecular weight of 646.81 g/mol, XLogP of 12.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 145449238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).