4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid

C14H9F2N3O3 — CID 123796691

IUPAC4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid
SMILESCc1ccc(Nc2c(C(=O)O)cc3onnc3c2F)c(F)c1
InChIInChI=1S/C14H9F2N3O3/c1-6-2-3-9(8(15)4-6)17-12-7(14(20)21)5-10-13(11(12)16)18-19-22-10/h2-5,17H,1H3,(H,20,21)
InChIKeyCQLVQNKDYUTQME-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.25
Rot. Bonds3

About 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid

4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid (PubChem CID 123796691) has the molecular formula C14H9F2N3O3 and a molecular weight of 305.24 g/mol. Its IUPAC name is 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid
PubChem CID123796691
Molecular FormulaC14H9F2N3O3
Molecular Weight305.24 g/mol
Exact Mass305.06
IUPAC Name4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid
SMILESCc1ccc(Nc2c(C(=O)O)cc3onnc3c2F)c(F)c1
InChIInChI=1S/C14H9F2N3O3/c1-6-2-3-9(8(15)4-6)17-12-7(14(20)21)5-10-13(11(12)16)18-19-22-10/h2-5,17H,1H3,(H,20,21)
InChIKeyCQLVQNKDYUTQME-UHFFFAOYSA-N
XLogP3.25
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
4-fluoro-2-(2-fluoro-4-methylanilino)-3-methylbenzamide
CID 166873038
2-(2,6-difluoroanilino)-5-methylbenzoic acid
CID 63537820
3-ethyl-8-fluoro-7-(2-fluoro-4-methylanilino)imidazo[1,2-a]pyridine-6-carboxylic acid
CID 21111540
methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate
CID 123285838
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(hydroxyamino)methyl]benzamide;ethane
CID 143173019
2-(2-chloro-4-methylanilino)-3,4-difluorobenzoic acid
CID 142266274
5-chloro-6-(ethenylamino)-4-(2-fluoro-4-methylanilino)pyridine-3-carboxylic acid
CID 143414643
N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide
CID 123631940

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid?
The IUPAC name of 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid (CID 123796691) is 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid.
What is the SMILES notation for 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid?
The canonical SMILES for 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid is Cc1ccc(Nc2c(C(=O)O)cc3onnc3c2F)c(F)c1.
What is the InChIKey of 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid?
The InChIKey is CQLVQNKDYUTQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O3/c1-6-2-3-9(8(15)4-6)17-12-7(14(20)21)5-10-13(11(12)16)18-19-22-10/h2-5,17H,1H3,(H,20,21).
What are the key properties of 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid?
4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid has a molecular weight of 305.24 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzoxadiazole-6-carboxylic acid is sourced from PubChem (CID 123796691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).