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

C22H22F6O3 — CID 18419710

IUPAC[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol
SMILESCC(OC1OCCC(CO)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6O3/c1-13(16-9-17(21(23,24)25)11-18(10-16)22(26,27)28)31-20-19(14-5-3-2-4-6-14)15(12-29)7-8-30-20/h2-6,9-11,13,15,19-20,29H,7-8,12H2,1H3
InChIKeyQOEGRDVURRXNLN-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.94
Rot. Bonds5

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

[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol (PubChem CID 18419710) has the molecular formula C22H22F6O3 and a molecular weight of 448.40 g/mol. Its IUPAC name is [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol.

Molecular Properties

Compound Name[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol
PubChem CID18419710
Molecular FormulaC22H22F6O3
Molecular Weight448.40 g/mol
Exact Mass448.15
IUPAC Name[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol
SMILESCC(OC1OCCC(CO)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6O3/c1-13(16-9-17(21(23,24)25)11-18(10-16)22(26,27)28)31-20-19(14-5-3-2-4-6-14)15(12-29)7-8-30-20/h2-6,9-11,13,15,19-20,29H,7-8,12H2,1H3
InChIKeyQOEGRDVURRXNLN-UHFFFAOYSA-N
XLogP5.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol?
The IUPAC name of [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol (CID 18419710) is [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol.
What is the SMILES notation for [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol?
The canonical SMILES for [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol is CC(OC1OCCC(CO)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]-3-phenyloxan-4-yl]methanol?
The InChIKey is QOEGRDVURRXNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6O3/c1-13(16-9-17(21(23,24)25)11-18(10-16)22(26,27)28)31-20-19(14-5-3-2-4-6-14)15(12-29)7-8-30-20/h2-6,9-11,13,15,19-20,29H,7-8,12H2,1H3.
What are the key properties of [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol?
[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol has a molecular weight of 448.40 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol is sourced from PubChem (CID 18419710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).