2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-phenyloxane

C23H22F6O2 — CID 18419679

IUPAC2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-phenyloxane
SMILESC=CC1CCOC(OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C23H22F6O2/c1-3-15-9-10-30-21(20(15)16-7-5-4-6-8-16)31-14(2)17-11-18(22(24,25)26)13-19(12-17)23(27,28)29/h3-8,11-15,20-21H,1,9-10H2,2H3
InChIKeyCBJWQWPKJVWPFX-UHFFFAOYSA-N
MW444.42 g/mol
LogP7.13
Rot. Bonds5

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

2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-phenyloxane (PubChem CID 18419679) has the molecular formula C23H22F6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-phenyloxane.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-phenyloxane
PubChem CID18419679
Molecular FormulaC23H22F6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-phenyloxane
SMILESC=CC1CCOC(OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C23H22F6O2/c1-3-15-9-10-30-21(20(15)16-7-5-4-6-8-16)31-14(2)17-11-18(22(24,25)26)13-19(12-17)23(27,28)29/h3-8,11-15,20-21H,1,9-10H2,2H3
InChIKeyCBJWQWPKJVWPFX-UHFFFAOYSA-N
XLogP7.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 57.13
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]-4-ethenyl-3-phenyloxane?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-phenyloxane (CID 18419679) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-phenyloxane.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-phenyloxane?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-phenyloxane is C=CC1CCOC(OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-phenyloxane?
The InChIKey is CBJWQWPKJVWPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6O2/c1-3-15-9-10-30-21(20(15)16-7-5-4-6-8-16)31-14(2)17-11-18(22(24,25)26)13-19(12-17)23(27,28)29/h3-8,11-15,20-21H,1,9-10H2,2H3.
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-phenyloxane?
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-phenyloxane has a molecular weight of 444.42 g/mol, XLogP of 7.13, 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]-4-ethenyl-3-phenyloxane is sourced from PubChem (CID 18419679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).