5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane

C22H23F3O2 — CID 134478949

IUPAC5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane
SMILESCCOc1ccc2c(c1F)-c1c-2cc(CCC2CCC(C)OC2)c(F)c1F
InChIInChI=1S/C22H23F3O2/c1-3-26-17-9-8-15-16-10-14(7-6-13-5-4-12(2)27-11-13)20(23)22(25)19(16)18(15)21(17)24/h8-10,12-13H,3-7,11H2,1-2H3
InChIKeyFHKHQUWQZODQMS-UHFFFAOYSA-N
MW376.42 g/mol
LogP5.90
Rot. Bonds5

About 5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane

5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane (PubChem CID 134478949) has the molecular formula C22H23F3O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane.

Molecular Properties

Compound Name5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane
PubChem CID134478949
Molecular FormulaC22H23F3O2
Molecular Weight376.42 g/mol
Exact Mass376.17
IUPAC Name5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane
SMILESCCOc1ccc2c(c1F)-c1c-2cc(CCC2CCC(C)OC2)c(F)c1F
InChIInChI=1S/C22H23F3O2/c1-3-26-17-9-8-15-16-10-14(7-6-13-5-4-12(2)27-11-13)20(23)22(25)19(16)18(15)21(17)24/h8-10,12-13H,3-7,11H2,1-2H3
InChIKeyFHKHQUWQZODQMS-UHFFFAOYSA-N
XLogP5.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene
CID 134465089
5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(4-propylcyclohexyl)oxane
CID 58535630
4-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2,3-difluorophenol
CID 134473123
5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane
CID 58535707
2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane
CID 58535498
3-(cyclohexylmethoxy)-1,2,8-trifluoro-7-[(4-propylcyclohexyl)methoxy]biphenylene
CID 134473076
5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane
CID 76816007
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene
CID 58953404
1,2,8-trifluoro-3-methyl-7-[(4-propylcyclohexyl)methoxy]biphenylene
CID 134465092
5-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane
CID 58535399
2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane
CID 58535519

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane?
The IUPAC name of 5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane (CID 134478949) is 5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane.
What is the SMILES notation for 5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane?
The canonical SMILES for 5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane is CCOc1ccc2c(c1F)-c1c-2cc(CCC2CCC(C)OC2)c(F)c1F.
What is the InChIKey of 5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane?
The InChIKey is FHKHQUWQZODQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O2/c1-3-26-17-9-8-15-16-10-14(7-6-13-5-4-12(2)27-11-13)20(23)22(25)19(16)18(15)21(17)24/h8-10,12-13H,3-7,11H2,1-2H3.
What are the key properties of 5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane?
5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane has a molecular weight of 376.42 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane is sourced from PubChem (CID 134478949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).