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

C19H12F9NO2 — CID 90915028

IUPAC[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol
SMILESOCc1ccc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C19H12F9NO2/c20-17(21,22)13-5-12(6-14(7-13)18(23,24)25)16(19(26,27)28)8-15(29-31-16)11-3-1-10(9-30)2-4-11/h1-8,29-30H,9H2
InChIKeyFKEBOBIUAKBQCA-UHFFFAOYSA-N
MW457.29 g/mol
LogP5.55
Rot. Bonds3

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

[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol (PubChem CID 90915028) has the molecular formula C19H12F9NO2 and a molecular weight of 457.29 g/mol. Its IUPAC name is [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol
PubChem CID90915028
Molecular FormulaC19H12F9NO2
Molecular Weight457.29 g/mol
Exact Mass457.07
IUPAC Name[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol
SMILESOCc1ccc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C19H12F9NO2/c20-17(21,22)13-5-12(6-14(7-13)18(23,24)25)16(19(26,27)28)8-15(29-31-16)11-3-1-10(9-30)2-4-11/h1-8,29-30H,9H2
InChIKeyFKEBOBIUAKBQCA-UHFFFAOYSA-N
XLogP5.55
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol?
The IUPAC name of [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol (CID 90915028) is [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol.
What is the SMILES notation for [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol?
The canonical SMILES for [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol is OCc1ccc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1.
What is the InChIKey of [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol?
The InChIKey is FKEBOBIUAKBQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F9NO2/c20-17(21,22)13-5-12(6-14(7-13)18(23,24)25)16(19(26,27)28)8-15(29-31-16)11-3-1-10(9-30)2-4-11/h1-8,29-30H,9H2.
What are the key properties of [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol?
[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol has a molecular weight of 457.29 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanol is sourced from PubChem (CID 90915028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).