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

C22H29F5O — CID 142541001

IUPAC2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane
SMILESCC.CC1CCC(C2CC=C(c3ccc(OC(F)(F)F)c(F)c3F)CC2)CC1
InChIInChI=1S/C20H23F5O.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/h8,10-14H,2-7,9H2,1H3;1-2H3
InChIKeyFQWQTGRTWKDZRF-UHFFFAOYSA-N
MW404.46 g/mol
LogP7.90
Rot. Bonds3

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

2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane (PubChem CID 142541001) has the molecular formula C22H29F5O and a molecular weight of 404.46 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane
PubChem CID142541001
Molecular FormulaC22H29F5O
Molecular Weight404.46 g/mol
Exact Mass404.21
IUPAC Name2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane
SMILESCC.CC1CCC(C2CC=C(c3ccc(OC(F)(F)F)c(F)c3F)CC2)CC1
InChIInChI=1S/C20H23F5O.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/h8,10-14H,2-7,9H2,1H3;1-2H3
InChIKeyFQWQTGRTWKDZRF-UHFFFAOYSA-N
XLogP7.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[6-ethoxy-2-fluoro-3-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phosphane
CID 166903499
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-propan-2-ylbenzene
CID 91500726
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane
CID 142540994
1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 67739856
2,3-difluoro-1-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 175685847
1-[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]-4-ethenoxy-2,3-difluorobenzene
CID 170065989
1-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexen-1-yl]-2,3-difluoro-4-methoxybenzene
CID 170390824
1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67739921
2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-1-(trifluoromethoxy)benzene
CID 165341497
1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67740145
2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene
CID 76631862
1-[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]-2,3-difluoro-4-methylbenzene
CID 159834105

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane?
The IUPAC name of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane (CID 142541001) is 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane?
The canonical SMILES for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane is CC.CC1CCC(C2CC=C(c3ccc(OC(F)(F)F)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane?
The InChIKey is FQWQTGRTWKDZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F5O.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/h8,10-14H,2-7,9H2,1H3;1-2H3.
What are the key properties of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane?
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane has a molecular weight of 404.46 g/mol, XLogP of 7.90, 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)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane is sourced from PubChem (CID 142541001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).