2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid

C14H8BrFN2O3 — CID 116690625

IUPAC2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Nc3ccc(F)cc3Br)oc2c1
InChIInChI=1S/C14H8BrFN2O3/c15-9-6-8(16)2-4-10(9)17-14-18-11-3-1-7(13(19)20)5-12(11)21-14/h1-6H,(H,17,18)(H,19,20)
InChIKeyGPLGIBOWNOJZTE-UHFFFAOYSA-N
MW351.13 g/mol
LogP4.17
Rot. Bonds3

About 2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid

2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690625) has the molecular formula C14H8BrFN2O3 and a molecular weight of 351.13 g/mol. Its IUPAC name is 2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690625
Molecular FormulaC14H8BrFN2O3
Molecular Weight351.13 g/mol
Exact Mass349.97
IUPAC Name2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Nc3ccc(F)cc3Br)oc2c1
InChIInChI=1S/C14H8BrFN2O3/c15-9-6-8(16)2-4-10(9)17-14-18-11-3-1-7(13(19)20)5-12(11)21-14/h1-6H,(H,17,18)(H,19,20)
InChIKeyGPLGIBOWNOJZTE-UHFFFAOYSA-N
XLogP4.17
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.13
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid
CID 63537645
2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid
CID 116690416
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690908
2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81339927
2-N-(2,4-dibromophenyl)-1,3-benzoxazole-2,6-diamine
CID 79892542
2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690769
2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
CID 67404871
2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 114561381
2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 114093801
2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid
CID 116690362
2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690721
2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690953

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid (CID 116690625) is 2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(Nc3ccc(F)cc3Br)oc2c1.
What is the InChIKey of 2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is GPLGIBOWNOJZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN2O3/c15-9-6-8(16)2-4-10(9)17-14-18-11-3-1-7(13(19)20)5-12(11)21-14/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid?
2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 351.13 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).