2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane

C22H31F5O — CID 142540994

IUPAC2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane
SMILESCC.CC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3F)CC2)CC1
InChIInChI=1S/C20H25F5O.C2H6/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-11-17(19(22)18(16)21)26-20(23,24)25;1-2/h10-15H,2-9H2,1H3;1-2H3
InChIKeyUMKNPLGHKVFNKF-UHFFFAOYSA-N
MW406.48 g/mol
LogP7.99
Rot. Bonds3

About 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane

2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane (PubChem CID 142540994) has the molecular formula C22H31F5O and a molecular weight of 406.48 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane
PubChem CID142540994
Molecular FormulaC22H31F5O
Molecular Weight406.48 g/mol
Exact Mass406.23
IUPAC Name2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane
SMILESCC.CC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3F)CC2)CC1
InChIInChI=1S/C20H25F5O.C2H6/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-11-17(19(22)18(16)21)26-20(23,24)25;1-2/h10-15H,2-9H2,1H3;1-2H3
InChIKeyUMKNPLGHKVFNKF-UHFFFAOYSA-N
XLogP7.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl] hypochlorite
CID 143863856
2,3-difluoro-1-methoxy-4-(4-methylcyclohexyl)benzene;ethane
CID 142351768
2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene
CID 20705643
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene
CID 90161498
1-[(E)-but-2-enoxy]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 134358461
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane
CID 142541001
1-ethenoxy-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 20645953
1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161461439
2,3-difluoro-1-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-4-(trifluoromethoxy)benzene
CID 165070787
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837275
1-ethenoxy-2,3-difluoro-4-(4-methylcyclohexyl)benzene;molecular hydrogen
CID 160793122
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-undec-10-enoxybenzene
CID 145436427

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane?
The IUPAC name of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane (CID 142540994) is 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane?
The canonical SMILES for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane is CC.CC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane?
The InChIKey is UMKNPLGHKVFNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F5O.C2H6/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-11-17(19(22)18(16)21)26-20(23,24)25;1-2/h10-15H,2-9H2,1H3;1-2H3.
What are the key properties of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane?
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane has a molecular weight of 406.48 g/mol, XLogP of 7.99, 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-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane is sourced from PubChem (CID 142540994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).