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

C18H9F6NO3 — CID 18613821

IUPAC4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)co2)cc1
InChIInChI=1S/C18H9F6NO3/c19-17(20,21)12-5-11(6-13(7-12)18(22,23)24)14-8-28-15(25-14)9-1-3-10(4-2-9)16(26)27/h1-8H,(H,26,27)
InChIKeyFRKDRQPJSAXVKM-UHFFFAOYSA-N
MW401.26 g/mol
LogP5.74
Rot. Bonds3

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

4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]benzoic acid (PubChem CID 18613821) has the molecular formula C18H9F6NO3 and a molecular weight of 401.26 g/mol. Its IUPAC name is 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]benzoic acid
PubChem CID18613821
Molecular FormulaC18H9F6NO3
Molecular Weight401.26 g/mol
Exact Mass401.05
IUPAC Name4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)co2)cc1
InChIInChI=1S/C18H9F6NO3/c19-17(20,21)12-5-11(6-13(7-12)18(22,23)24)14-8-28-15(25-14)9-1-3-10(4-2-9)16(26)27/h1-8H,(H,26,27)
InChIKeyFRKDRQPJSAXVKM-UHFFFAOYSA-N
XLogP5.74
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.26
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]benzoic acid (CID 18613821) is 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)co2)cc1.
What is the InChIKey of 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]benzoic acid?
The InChIKey is FRKDRQPJSAXVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6NO3/c19-17(20,21)12-5-11(6-13(7-12)18(22,23)24)14-8-28-15(25-14)9-1-3-10(4-2-9)16(26)27/h1-8H,(H,26,27).
What are the key properties of 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]benzoic acid?
4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]benzoic acid has a molecular weight of 401.26 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]benzoic acid is sourced from PubChem (CID 18613821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).