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

C20H12F9NO3 — CID 90994919

IUPAC4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)ccc1C(=O)O
InChIInChI=1S/C20H12F9NO3/c1-9-4-10(2-3-14(9)16(31)32)15-8-17(33-30-15,20(27,28)29)11-5-12(18(21,22)23)7-13(6-11)19(24,25)26/h2-8,30H,1H3,(H,31,32)
InChIKeyDEMJLTUYEHMMKG-UHFFFAOYSA-N
MW485.30 g/mol
LogP6.06
Rot. Bonds3

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

4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid (PubChem CID 90994919) has the molecular formula C20H12F9NO3 and a molecular weight of 485.30 g/mol. Its IUPAC name is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid
PubChem CID90994919
Molecular FormulaC20H12F9NO3
Molecular Weight485.30 g/mol
Exact Mass485.07
IUPAC Name4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)ccc1C(=O)O
InChIInChI=1S/C20H12F9NO3/c1-9-4-10(2-3-14(9)16(31)32)15-8-17(33-30-15,20(27,28)29)11-5-12(18(21,22)23)7-13(6-11)19(24,25)26/h2-8,30H,1H3,(H,31,32)
InChIKeyDEMJLTUYEHMMKG-UHFFFAOYSA-N
XLogP6.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.30
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid (CID 90994919) is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid is Cc1cc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)ccc1C(=O)O.
What is the InChIKey of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The InChIKey is DEMJLTUYEHMMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F9NO3/c1-9-4-10(2-3-14(9)16(31)32)15-8-17(33-30-15,20(27,28)29)11-5-12(18(21,22)23)7-13(6-11)19(24,25)26/h2-8,30H,1H3,(H,31,32).
What are the key properties of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid has a molecular weight of 485.30 g/mol, XLogP of 6.06, 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]-2-methylbenzoic acid is sourced from PubChem (CID 90994919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).