2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane

C23H20F8O2 — CID 10227638

IUPAC2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane
SMILESC=CC1CCOC(OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C23H20F8O2/c1-3-13-6-7-32-21(20(13)14-4-5-18(24)19(25)10-14)33-12(2)15-8-16(22(26,27)28)11-17(9-15)23(29,30)31/h3-5,8-13,20-21H,1,6-7H2,2H3
InChIKeyLRVKFNGPMOQUGH-UHFFFAOYSA-N
MW480.40 g/mol
LogP7.41
Rot. Bonds5

About 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane

2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane (PubChem CID 10227638) has the molecular formula C23H20F8O2 and a molecular weight of 480.40 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane
PubChem CID10227638
Molecular FormulaC23H20F8O2
Molecular Weight480.40 g/mol
Exact Mass480.13
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane
SMILESC=CC1CCOC(OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C23H20F8O2/c1-3-13-6-7-32-21(20(13)14-4-5-18(24)19(25)10-14)33-12(2)15-8-16(22(26,27)28)11-17(9-15)23(29,30)31/h3-5,8-13,20-21H,1,6-7H2,2H3
InChIKeyLRVKFNGPMOQUGH-UHFFFAOYSA-N
XLogP7.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane (CID 10227638) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane is C=CC1CCOC(OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane?
The InChIKey is LRVKFNGPMOQUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F8O2/c1-3-13-6-7-32-21(20(13)14-4-5-18(24)19(25)10-14)33-12(2)15-8-16(22(26,27)28)11-17(9-15)23(29,30)31/h3-5,8-13,20-21H,1,6-7H2,2H3.
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane?
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane has a molecular weight of 480.40 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane is sourced from PubChem (CID 10227638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).