4-amino-3-fluoro-5-(iodomethyl)benzoic acid

C8H7FINO2 — CID 174620565

IUPAC4-amino-3-fluoro-5-(iodomethyl)benzoic acid
SMILESNc1c(F)cc(C(=O)O)cc1CI
InChIInChI=1S/C8H7FINO2/c9-6-2-4(8(12)13)1-5(3-10)7(6)11/h1-2H,3,11H2,(H,12,13)
InChIKeyCNOZOQVRPRROFO-UHFFFAOYSA-N
MW295.05 g/mol
LogP2.04
Rot. Bonds2

About 4-amino-3-fluoro-5-(iodomethyl)benzoic acid

4-amino-3-fluoro-5-(iodomethyl)benzoic acid (PubChem CID 174620565) has the molecular formula C8H7FINO2 and a molecular weight of 295.05 g/mol. Its IUPAC name is 4-amino-3-fluoro-5-(iodomethyl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-fluoro-5-(iodomethyl)benzoic acid
PubChem CID174620565
Molecular FormulaC8H7FINO2
Molecular Weight295.05 g/mol
Exact Mass294.95
IUPAC Name4-amino-3-fluoro-5-(iodomethyl)benzoic acid
SMILESNc1c(F)cc(C(=O)O)cc1CI
InChIInChI=1S/C8H7FINO2/c9-6-2-4(8(12)13)1-5(3-10)7(6)11/h1-2H,3,11H2,(H,12,13)
InChIKeyCNOZOQVRPRROFO-UHFFFAOYSA-N
XLogP2.04
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.05
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-bromo-5-fluorobenzoic acid;hydrochloride
CID 70622894
3-amino-4-(iodomethyl)benzoic acid
CID 91883414
2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid
CID 130816481
3,5-difluoro-4-sulfanylbenzoic acid
CID 63185525
3-fluoro-4,5-diiodobenzoic acid
CID 130839523
3,4-difluoro-5-iodobenzoic acid
CID 130053511
3-ethyl-4-(iodomethyl)benzoic acid
CID 91883748
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid
CID 171024750
4-amino-3,5-dihydroxybenzoic acid
CID 51346171
4-(2-carboxyethyl)-3,5-difluorobenzoic acid
CID 117331908
4-(2-aminoacetyl)-2,6-difluorobenzoic acid
CID 117306137

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluoro-5-(iodomethyl)benzoic acid?
The IUPAC name of 4-amino-3-fluoro-5-(iodomethyl)benzoic acid (CID 174620565) is 4-amino-3-fluoro-5-(iodomethyl)benzoic acid.
What is the SMILES notation for 4-amino-3-fluoro-5-(iodomethyl)benzoic acid?
The canonical SMILES for 4-amino-3-fluoro-5-(iodomethyl)benzoic acid is Nc1c(F)cc(C(=O)O)cc1CI.
What is the InChIKey of 4-amino-3-fluoro-5-(iodomethyl)benzoic acid?
The InChIKey is CNOZOQVRPRROFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FINO2/c9-6-2-4(8(12)13)1-5(3-10)7(6)11/h1-2H,3,11H2,(H,12,13).
What are the key properties of 4-amino-3-fluoro-5-(iodomethyl)benzoic acid?
4-amino-3-fluoro-5-(iodomethyl)benzoic acid has a molecular weight of 295.05 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-5-(iodomethyl)benzoic acid is sourced from PubChem (CID 174620565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).