5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene

C22H31F3O — CID 20793286

IUPAC5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene
SMILESCc1cc(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)cc(C)c1F
InChIInChI=1S/C22H31F3O/c1-14-4-6-17(7-5-14)18-8-10-19(11-9-18)22(24,25)26-20-12-15(2)21(23)16(3)13-20/h12-14,17-19H,4-11H2,1-3H3
InChIKeyOPXKSTVXJHOHLA-UHFFFAOYSA-N
MW368.48 g/mol
LogP7.05
Rot. Bonds4

About 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene

5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene (PubChem CID 20793286) has the molecular formula C22H31F3O and a molecular weight of 368.48 g/mol. Its IUPAC name is 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene
PubChem CID20793286
Molecular FormulaC22H31F3O
Molecular Weight368.48 g/mol
Exact Mass368.23
IUPAC Name5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene
SMILESCc1cc(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)cc(C)c1F
InChIInChI=1S/C22H31F3O/c1-14-4-6-17(7-5-14)18-8-10-19(11-9-18)22(24,25)26-20-12-15(2)21(23)16(3)13-20/h12-14,17-19H,4-11H2,1-3H3
InChIKeyOPXKSTVXJHOHLA-UHFFFAOYSA-N
XLogP7.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene
CID 121367346
4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
CID 158144019
(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 20802027
5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122502050
[4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
CID 21363259
molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 159172924
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 134477175
1-[difluoro-(4-methylcyclohexyl)methoxy]-4-methylbenzene
CID 20705614
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene
CID 20596725
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 135223857
2-(difluoromethoxy)-5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluorobenzene
CID 20591349

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene?
The IUPAC name of 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene (CID 20793286) is 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene is Cc1cc(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)cc(C)c1F.
What is the InChIKey of 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene?
The InChIKey is OPXKSTVXJHOHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O/c1-14-4-6-17(7-5-14)18-8-10-19(11-9-18)22(24,25)26-20-12-15(2)21(23)16(3)13-20/h12-14,17-19H,4-11H2,1-3H3.
What are the key properties of 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene?
5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene has a molecular weight of 368.48 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 20793286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).