2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol

C23H24F6O3 — CID 18419668

IUPAC2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol
SMILESCC(OC1OCCC(CCO)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6O3/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/h2-6,11-14,16,20-21,30H,7-10H2,1H3
InChIKeyNWZJDAGORPLOSY-UHFFFAOYSA-N
MW462.43 g/mol
LogP6.33
Rot. Bonds6

About 2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol

2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol (PubChem CID 18419668) has the molecular formula C23H24F6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is 2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol.

Molecular Properties

Compound Name2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol
PubChem CID18419668
Molecular FormulaC23H24F6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Name2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol
SMILESCC(OC1OCCC(CCO)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6O3/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/h2-6,11-14,16,20-21,30H,7-10H2,1H3
InChIKeyNWZJDAGORPLOSY-UHFFFAOYSA-N
XLogP6.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol?
The IUPAC name of 2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol (CID 18419668) is 2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol.
What is the SMILES notation for 2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol?
The canonical SMILES for 2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol is CC(OC1OCCC(CCO)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol?
The InChIKey is NWZJDAGORPLOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6O3/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/h2-6,11-14,16,20-21,30H,7-10H2,1H3.
What are the key properties of 2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol?
2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol has a molecular weight of 462.43 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol is sourced from PubChem (CID 18419668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).