2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid

C14H7F3N2O3 — CID 58230867

IUPAC2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3ccc(C(F)(F)F)nc3)nc2c1
InChIInChI=1S/C14H7F3N2O3/c15-14(16,17)11-4-2-8(6-18-11)12-19-9-5-7(13(20)21)1-3-10(9)22-12/h1-6H,(H,20,21)
InChIKeyKXQUQVLTQKMJJV-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.61
Rot. Bonds2

About 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid

2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 58230867) has the molecular formula C14H7F3N2O3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid
PubChem CID58230867
Molecular FormulaC14H7F3N2O3
Molecular Weight308.22 g/mol
Exact Mass308.04
IUPAC Name2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3ccc(C(F)(F)F)nc3)nc2c1
InChIInChI=1S/C14H7F3N2O3/c15-14(16,17)11-4-2-8(6-18-11)12-19-9-5-7(13(20)21)1-3-10(9)22-12/h1-6H,(H,20,21)
InChIKeyKXQUQVLTQKMJJV-UHFFFAOYSA-N
XLogP3.61
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11688381
5-[(5-methoxy-2-pyridinyl)methoxy]-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole
CID 118905431
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
2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11536661
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 59828547
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylic acid
CID 140555411
2-(5-chloro-2-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357525
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347

Frequently Asked Questions

What is the IUPAC name of 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid (CID 58230867) is 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oc(-c3ccc(C(F)(F)F)nc3)nc2c1.
What is the InChIKey of 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is KXQUQVLTQKMJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O3/c15-14(16,17)11-4-2-8(6-18-11)12-19-9-5-7(13(20)21)1-3-10(9)22-12/h1-6H,(H,20,21).
What are the key properties of 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid?
2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 308.22 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 58230867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).