2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid

C15H8F3NO4 — CID 11688381

IUPAC2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3ccc(OC(F)(F)F)cc3)nc2c1
InChIInChI=1S/C15H8F3NO4/c16-15(17,18)23-10-4-1-8(2-5-10)13-19-11-7-9(14(20)21)3-6-12(11)22-13/h1-7H,(H,20,21)
InChIKeyHHRYZPSCHASDHV-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.09
Rot. Bonds3

About 2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid

2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 11688381) has the molecular formula C15H8F3NO4 and a molecular weight of 323.23 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
PubChem CID11688381
Molecular FormulaC15H8F3NO4
Molecular Weight323.23 g/mol
Exact Mass323.04
IUPAC Name2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3ccc(OC(F)(F)F)cc3)nc2c1
InChIInChI=1S/C15H8F3NO4/c16-15(17,18)23-10-4-1-8(2-5-10)13-19-11-7-9(14(20)21)3-6-12(11)22-13/h1-7H,(H,20,21)
InChIKeyHHRYZPSCHASDHV-UHFFFAOYSA-N
XLogP4.09
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 59828547
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid
CID 58230867
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 16580992
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11536661
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid
CID 50849557
2-(5-bromo-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358149
octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 19795413
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide
CID 30308147

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid (CID 11688381) is 2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oc(-c3ccc(OC(F)(F)F)cc3)nc2c1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is HHRYZPSCHASDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO4/c16-15(17,18)23-10-4-1-8(2-5-10)13-19-11-7-9(14(20)21)3-6-12(11)22-13/h1-7H,(H,20,21).
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid?
2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 323.23 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 11688381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).