1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene

C31H44F4O — CID 154547449

IUPAC1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene
SMILESCCC1CCC(COc2ccc(/C=C/C3CCC(C4CCC(C)CC4)CC3)c(C(F)(F)F)c2F)CC1
InChIInChI=1S/C31H44F4O/c1-3-22-6-8-24(9-7-22)20-36-28-19-18-27(29(30(28)32)31(33,34)35)17-12-23-10-15-26(16-11-23)25-13-4-21(2)5-14-25/h12,17-19,21-26H,3-11,13-16,20H2,1-2H3/b17-12+
InChIKeyARXHVZHTEMCZLB-SFQUDFHCSA-N
MW508.68 g/mol
LogP10.09
Rot. Bonds7

About 1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene

1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene (PubChem CID 154547449) has the molecular formula C31H44F4O and a molecular weight of 508.68 g/mol. Its IUPAC name is 1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene
PubChem CID154547449
Molecular FormulaC31H44F4O
Molecular Weight508.68 g/mol
Exact Mass508.33
IUPAC Name1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene
SMILESCCC1CCC(COc2ccc(/C=C/C3CCC(C4CCC(C)CC4)CC3)c(C(F)(F)F)c2F)CC1
InChIInChI=1S/C31H44F4O/c1-3-22-6-8-24(9-7-22)20-36-28-19-18-27(29(30(28)32)31(33,34)35)17-12-23-10-15-26(16-11-23)25-13-4-21(2)5-14-25/h12,17-19,21-26H,3-11,13-16,20H2,1-2H3/b17-12+
InChIKeyARXHVZHTEMCZLB-SFQUDFHCSA-N
XLogP10.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene
CID 154547462
1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene
CID 139334314
3-chloro-1-ethoxy-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene
CID 143286528
1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612
2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen
CID 160962445
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene
CID 19792980
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440399
1-(4-ethoxycyclohexyl)-2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-3-(trifluoromethyl)benzene
CID 58953087
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90161576
1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123582107
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967247
2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene
CID 154547447

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene (CID 154547449) is 1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene is CCC1CCC(COc2ccc(/C=C/C3CCC(C4CCC(C)CC4)CC3)c(C(F)(F)F)c2F)CC1.
What is the InChIKey of 1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene?
The InChIKey is ARXHVZHTEMCZLB-SFQUDFHCSA-N. The full InChI is InChI=1S/C31H44F4O/c1-3-22-6-8-24(9-7-22)20-36-28-19-18-27(29(30(28)32)31(33,34)35)17-12-23-10-15-26(16-11-23)25-13-4-21(2)5-14-25/h12,17-19,21-26H,3-11,13-16,20H2,1-2H3/b17-12+.
What are the key properties of 1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene?
1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene has a molecular weight of 508.68 g/mol, XLogP of 10.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 154547449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).