2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid

C15H11FN2O3 — CID 116690536

IUPAC2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCc3ccc(F)cc3)oc2c1
InChIInChI=1S/C15H11FN2O3/c16-11-4-1-9(2-5-11)8-17-15-18-12-6-3-10(14(19)20)7-13(12)21-15/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyBNXQTOIFUMLANE-UHFFFAOYSA-N
MW286.26 g/mol
LogP3.28
Rot. Bonds4

About 2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid

2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690536) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690536
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCc3ccc(F)cc3)oc2c1
InChIInChI=1S/C15H11FN2O3/c16-11-4-1-9(2-5-11)8-17-15-18-12-6-3-10(14(19)20)7-13(12)21-15/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyBNXQTOIFUMLANE-UHFFFAOYSA-N
XLogP3.28
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid (CID 116690536) is 2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(NCc3ccc(F)cc3)oc2c1.
What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is BNXQTOIFUMLANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c16-11-4-1-9(2-5-11)8-17-15-18-12-6-3-10(14(19)20)7-13(12)21-15/h1-7H,8H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid?
2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 286.26 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).