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

C23H23F6IO2 — CID 18419714

IUPAC2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-iodoethyl)-3-phenyloxane
SMILESCC(OC1OCCC(CCI)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F6IO2/c1-14(17-11-18(22(24,25)26)13-19(12-17)23(27,28)29)32-21-20(15-5-3-2-4-6-15)16(7-9-30)8-10-31-21/h2-6,11-14,16,20-21H,7-10H2,1H3
InChIKeySKSJMUHQMBGVBZ-UHFFFAOYSA-N
MW572.33 g/mol
LogP7.77
Rot. Bonds6

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

2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-iodoethyl)-3-phenyloxane (PubChem CID 18419714) has the molecular formula C23H23F6IO2 and a molecular weight of 572.33 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-iodoethyl)-3-phenyloxane.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-iodoethyl)-3-phenyloxane
PubChem CID18419714
Molecular FormulaC23H23F6IO2
Molecular Weight572.33 g/mol
Exact Mass572.06
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-iodoethyl)-3-phenyloxane
SMILESCC(OC1OCCC(CCI)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F6IO2/c1-14(17-11-18(22(24,25)26)13-19(12-17)23(27,28)29)32-21-20(15-5-3-2-4-6-15)16(7-9-30)8-10-31-21/h2-6,11-14,16,20-21H,7-10H2,1H3
InChIKeySKSJMUHQMBGVBZ-UHFFFAOYSA-N
XLogP7.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.33
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(2-iodoethyl)-3-phenyloxane?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-iodoethyl)-3-phenyloxane (CID 18419714) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-iodoethyl)-3-phenyloxane.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-iodoethyl)-3-phenyloxane?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-iodoethyl)-3-phenyloxane is CC(OC1OCCC(CCI)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-iodoethyl)-3-phenyloxane?
The InChIKey is SKSJMUHQMBGVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6IO2/c1-14(17-11-18(22(24,25)26)13-19(12-17)23(27,28)29)32-21-20(15-5-3-2-4-6-15)16(7-9-30)8-10-31-21/h2-6,11-14,16,20-21H,7-10H2,1H3.
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-iodoethyl)-3-phenyloxane?
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(2-iodoethyl)-3-phenyloxane has a molecular weight of 572.33 g/mol, XLogP of 7.77, 6 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-(2-iodoethyl)-3-phenyloxane is sourced from PubChem (CID 18419714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).