2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid

C15H9F2NO3 — CID 81340602

IUPAC2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(Cc3ccc(F)cc3F)nc2c1
InChIInChI=1S/C15H9F2NO3/c16-10-3-1-8(11(17)7-10)6-14-18-12-5-9(15(19)20)2-4-13(12)21-14/h1-5,7H,6H2,(H,19,20)
InChIKeyUCTIDUJKEIAOIZ-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.39
Rot. Bonds3

About 2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid

2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 81340602) has the molecular formula C15H9F2NO3 and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
PubChem CID81340602
Molecular FormulaC15H9F2NO3
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(Cc3ccc(F)cc3F)nc2c1
InChIInChI=1S/C15H9F2NO3/c16-10-3-1-8(11(17)7-10)6-14-18-12-5-9(15(19)20)2-4-13(12)21-14/h1-5,7H,6H2,(H,19,20)
InChIKeyUCTIDUJKEIAOIZ-UHFFFAOYSA-N
XLogP3.39
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid (CID 81340602) is 2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oc(Cc3ccc(F)cc3F)nc2c1.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is UCTIDUJKEIAOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO3/c16-10-3-1-8(11(17)7-10)6-14-18-12-5-9(15(19)20)2-4-13(12)21-14/h1-5,7H,6H2,(H,19,20).
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid?
2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 289.24 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 81340602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).