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

C14H7F2NO3 — CID 59626001

IUPAC2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(F)c(F)c3)oc2c1
InChIInChI=1S/C14H7F2NO3/c15-9-3-1-7(5-10(9)16)13-17-11-4-2-8(14(18)19)6-12(11)20-13/h1-6H,(H,18,19)
InChIKeyZXBBUYUONQOIKC-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.47
Rot. Bonds2

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

2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 59626001) has the molecular formula C14H7F2NO3 and a molecular weight of 275.21 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID59626001
Molecular FormulaC14H7F2NO3
Molecular Weight275.21 g/mol
Exact Mass275.04
IUPAC Name2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(F)c(F)c3)oc2c1
InChIInChI=1S/C14H7F2NO3/c15-9-3-1-7(5-10(9)16)13-17-11-4-2-8(14(18)19)6-12(11)20-13/h1-6H,(H,18,19)
InChIKeyZXBBUYUONQOIKC-UHFFFAOYSA-N
XLogP3.47
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81339927
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 114561381
2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 18989944
2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
CID 138543177
(4-chlorophenyl)-(2-phenyl-1,3-benzoxazol-6-yl)methanone
CID 142481869
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
CID 122447497
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid (CID 59626001) is 2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(F)c(F)c3)oc2c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is ZXBBUYUONQOIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2NO3/c15-9-3-1-7(5-10(9)16)13-17-11-4-2-8(14(18)19)6-12(11)20-13/h1-6H,(H,18,19).
What are the key properties of 2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid?
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 275.21 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 59626001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).