2-azido-6-fluoro-4-methylbenzoic acid

C8H6FN3O2 — CID 169325245

IUPAC2-azido-6-fluoro-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)c(N=[N+]=[N-])c1
InChIInChI=1S/C8H6FN3O2/c1-4-2-5(9)7(8(13)14)6(3-4)11-12-10/h2-3H,1H3,(H,13,14)
InChIKeyHQGWXTHZKLXWDS-UHFFFAOYSA-N
MW195.15 g/mol
LogP2.77
Rot. Bonds2

About 2-azido-6-fluoro-4-methylbenzoic acid

2-azido-6-fluoro-4-methylbenzoic acid (PubChem CID 169325245) has the molecular formula C8H6FN3O2 and a molecular weight of 195.15 g/mol. Its IUPAC name is 2-azido-6-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name2-azido-6-fluoro-4-methylbenzoic acid
PubChem CID169325245
Molecular FormulaC8H6FN3O2
Molecular Weight195.15 g/mol
Exact Mass195.04
IUPAC Name2-azido-6-fluoro-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)c(N=[N+]=[N-])c1
InChIInChI=1S/C8H6FN3O2/c1-4-2-5(9)7(8(13)14)6(3-4)11-12-10/h2-3H,1H3,(H,13,14)
InChIKeyHQGWXTHZKLXWDS-UHFFFAOYSA-N
XLogP2.77
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-azido-1,3-difluoro-5-methylbenzene
CID 151145909
2-bromo-6-fluoro-4-methylbenzoic acid
CID 119019979
6-azido-3-bromo-2-fluorobenzoic acid
CID 169324817
2-fluoro-4-methyl-6-methylsulfonylbenzoic acid
CID 118231631
2,6-difluoro-4-methylbenzoate
CID 86307703
2-azido-6-chloro-3-fluorobenzoic acid
CID 169325799
(2,6-difluoro-4-methylphenyl)carbamic acid
CID 175535937
ethyl 5-azido-2,4-difluorobenzoate
CID 102479903
(3-azido-4-fluorophenyl) acetate
CID 152536119
2,4-difluoro-6-methylbenzoic acid
CID 119005612
(2-fluoro-4,6-dimethylphenyl)-(2,4,6-trifluorophenyl)methanone
CID 106883314
1-azido-2-chloro-4-fluoro-5-methylbenzene
CID 130520816

Frequently Asked Questions

What is the IUPAC name of 2-azido-6-fluoro-4-methylbenzoic acid?
The IUPAC name of 2-azido-6-fluoro-4-methylbenzoic acid (CID 169325245) is 2-azido-6-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 2-azido-6-fluoro-4-methylbenzoic acid?
The canonical SMILES for 2-azido-6-fluoro-4-methylbenzoic acid is Cc1cc(F)c(C(=O)O)c(N=[N+]=[N-])c1.
What is the InChIKey of 2-azido-6-fluoro-4-methylbenzoic acid?
The InChIKey is HQGWXTHZKLXWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3O2/c1-4-2-5(9)7(8(13)14)6(3-4)11-12-10/h2-3H,1H3,(H,13,14).
What are the key properties of 2-azido-6-fluoro-4-methylbenzoic acid?
2-azido-6-fluoro-4-methylbenzoic acid has a molecular weight of 195.15 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-6-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 169325245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).