1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene

C26H30F6O — CID 58953404

IUPAC1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene
SMILESCCCC1CCC(CCc2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C26H30F6O/c1-3-5-16-6-8-17(9-7-16)10-11-18-12-13-19(23(27)22(18)26(30,31)32)20-14-15-21(33-4-2)25(29)24(20)28/h12-17H,3-11H2,1-2H3
InChIKeyMLCLXEVEDAAGBY-UHFFFAOYSA-N
MW472.51 g/mol
LogP8.73
Rot. Bonds8

About 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene

1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene (PubChem CID 58953404) has the molecular formula C26H30F6O and a molecular weight of 472.51 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene
PubChem CID58953404
Molecular FormulaC26H30F6O
Molecular Weight472.51 g/mol
Exact Mass472.22
IUPAC Name1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene
SMILESCCCC1CCC(CCc2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C26H30F6O/c1-3-5-16-6-8-17(9-7-16)10-11-18-12-13-19(23(27)22(18)26(30,31)32)20-14-15-21(33-4-2)25(29)24(20)28/h12-17H,3-11H2,1-2H3
InChIKeyMLCLXEVEDAAGBY-UHFFFAOYSA-N
XLogP8.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethoxy-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)benzene
CID 58953172
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(4-propylcyclohexyl)oxane
CID 58535630
1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene
CID 58953457
1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118886065
1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
CID 20750903
1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 88856303
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 58953361
1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 58453624
1-[2-(4-cyclobutylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
CID 118119075
2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane
CID 58535519
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]benzene
CID 154607415

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene (CID 58953404) is 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene is CCCC1CCC(CCc2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2C(F)(F)F)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene?
The InChIKey is MLCLXEVEDAAGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6O/c1-3-5-16-6-8-17(9-7-16)10-11-18-12-13-19(23(27)22(18)26(30,31)32)20-14-15-21(33-4-2)25(29)24(20)28/h12-17H,3-11H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene?
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene has a molecular weight of 472.51 g/mol, XLogP of 8.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 58953404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).