2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane

C21H30F4O — CID 91273380

IUPAC2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane
SMILESCC1CCC(OCF)CC1.Cc1ccc(C2CCC(F)CC2)c(F)c1F
InChIInChI=1S/C13H15F3.C8H15FO/c1-8-2-7-11(13(16)12(8)15)9-3-5-10(14)6-4-9;1-7-2-4-8(5-3-7)10-6-9/h2,7,9-10H,3-6H2,1H3;7-8H,2-6H2,1H3
InChIKeyOPOZHJSILCZNNG-UHFFFAOYSA-N
MW374.46 g/mol
LogP6.78
Rot. Bonds3

About 2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane

2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane (PubChem CID 91273380) has the molecular formula C21H30F4O and a molecular weight of 374.46 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane
PubChem CID91273380
Molecular FormulaC21H30F4O
Molecular Weight374.46 g/mol
Exact Mass374.22
IUPAC Name2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane
SMILESCC1CCC(OCF)CC1.Cc1ccc(C2CCC(F)CC2)c(F)c1F
InChIInChI=1S/C13H15F3.C8H15FO/c1-8-2-7-11(13(16)12(8)15)9-3-5-10(14)6-4-9;1-7-2-4-8(5-3-7)10-6-9/h2,7,9-10H,3-6H2,1H3;7-8H,2-6H2,1H3
InChIKeyOPOZHJSILCZNNG-UHFFFAOYSA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(fluoromethoxy)-4-methylcyclohexane;1,2,3-trifluoro-4-methylbenzene
CID 91374530
2,3-difluoro-1-(4-methoxycyclohexyl)-4-methylbenzene;methane
CID 158692568
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)benzene;2,3-difluoro-1-methyl-4-(4-methylphenyl)benzene
CID 157170192
1-(4-cyclopropylcyclohexyl)-2,3-difluoro-4-methylbenzene
CID 158288889
2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868812
2,3-difluoro-1-methoxy-4-(4-methylcyclohexyl)benzene;ethane
CID 142351768
3-fluoro-1,2-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 71046263
1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 58453594
[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl] hypochlorite
CID 143863856
4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)dibenzofuran;molecular hydrogen
CID 160681827
bis(3-chloro-2-fluoro-1-methyl-4-(4-methylcyclohexyl)benzene);bis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)benzene);bis(2,3-difluoro-1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene);2,3-difluoro-1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]benzene;2,3-difluoro-1-methyl-4-[(4-methylcyclohexyl)methoxy]benzene;2,3-difluoro-1-methyl-4-[(4-methylcyclohexyl)oxymethyl]benzene;molecular hydrogen
CID 161007431
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane?
The IUPAC name of 2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane (CID 91273380) is 2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane.
What is the SMILES notation for 2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane?
The canonical SMILES for 2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane is CC1CCC(OCF)CC1.Cc1ccc(C2CCC(F)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane?
The InChIKey is OPOZHJSILCZNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3.C8H15FO/c1-8-2-7-11(13(16)12(8)15)9-3-5-10(14)6-4-9;1-7-2-4-8(5-3-7)10-6-9/h2,7,9-10H,3-6H2,1H3;7-8H,2-6H2,1H3.
What are the key properties of 2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane?
2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane has a molecular weight of 374.46 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-fluorocyclohexyl)-4-methylbenzene;1-(fluoromethoxy)-4-methylcyclohexane is sourced from PubChem (CID 91273380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).