2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid

C15H8F3NO3 — CID 10968797

IUPAC2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)oc2c1
InChIInChI=1S/C15H8F3NO3/c16-15(17,18)10-3-1-2-8(6-10)13-19-11-5-4-9(14(20)21)7-12(11)22-13/h1-7H,(H,20,21)
InChIKeyCXTXICGJAQSFRG-UHFFFAOYSA-N
MW307.23 g/mol
LogP4.21
Rot. Bonds2

About 2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid

2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 10968797) has the molecular formula C15H8F3NO3 and a molecular weight of 307.23 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID10968797
Molecular FormulaC15H8F3NO3
Molecular Weight307.23 g/mol
Exact Mass307.05
IUPAC Name2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)oc2c1
InChIInChI=1S/C15H8F3NO3/c16-15(17,18)10-3-1-2-8(6-10)13-19-11-5-4-9(14(20)21)7-12(11)22-13/h1-7H,(H,20,21)
InChIKeyCXTXICGJAQSFRG-UHFFFAOYSA-N
XLogP4.21
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid (CID 10968797) is 2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)oc2c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is CXTXICGJAQSFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO3/c16-15(17,18)10-3-1-2-8(6-10)13-19-11-5-4-9(14(20)21)7-12(11)22-13/h1-7H,(H,20,21).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid?
2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 307.23 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 10968797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).