4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid

C9H5F2NO4 — CID 118846827

IUPAC4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(OC(F)F)cccc2o1
InChIInChI=1S/C9H5F2NO4/c10-9(11)16-5-3-1-2-4-6(5)12-7(15-4)8(13)14/h1-3,9H,(H,13,14)
InChIKeyJSDWMFNAJVJQGM-UHFFFAOYSA-N
MW229.14 g/mol
LogP2.13
Rot. Bonds3

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

4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid (PubChem CID 118846827) has the molecular formula C9H5F2NO4 and a molecular weight of 229.14 g/mol. Its IUPAC name is 4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid
PubChem CID118846827
Molecular FormulaC9H5F2NO4
Molecular Weight229.14 g/mol
Exact Mass229.02
IUPAC Name4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(OC(F)F)cccc2o1
InChIInChI=1S/C9H5F2NO4/c10-9(11)16-5-3-1-2-4-6(5)12-7(15-4)8(13)14/h1-3,9H,(H,13,14)
InChIKeyJSDWMFNAJVJQGM-UHFFFAOYSA-N
XLogP2.13
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(difluoromethoxy)-2-fluoro-1,3-benzoxazole
CID 118823794
2,4-bis(difluoromethoxy)-1,3-benzoxazole
CID 119004569
4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid
CID 118806650
methyl 4-methoxy-1,3-benzoxazole-2-carboxylate
CID 135000177
8-(difluoromethoxy)-2-methylquinoline-4-carboxylic acid
CID 18002698
1-[7-(difluoromethoxy)-1,3-benzoxazol-2-yl]ethanone
CID 118992474
2-[2-(difluoromethoxy)phenyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62233000
5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid
CID 91322563
3-(difluoromethoxy)-6-fluoropyridine-2-carboxylic acid
CID 121228467
1,3-benzoxazol-2-ylmethyl 2-(difluoromethoxy)benzoate
CID 18192162
2-(2,6-difluorophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 10869520
1,5-bis(difluoromethoxy)naphthalene
CID 166641341

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid?
The IUPAC name of 4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid (CID 118846827) is 4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid.
What is the SMILES notation for 4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid?
The canonical SMILES for 4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid is O=C(O)c1nc2c(OC(F)F)cccc2o1.
What is the InChIKey of 4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid?
The InChIKey is JSDWMFNAJVJQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO4/c10-9(11)16-5-3-1-2-4-6(5)12-7(15-4)8(13)14/h1-3,9H,(H,13,14).
What are the key properties of 4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid?
4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid has a molecular weight of 229.14 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-1,3-benzoxazole-2-carboxylic acid is sourced from PubChem (CID 118846827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).