4,5-difluoro-2-iodobenzoic acid

C7H3F2IO2 — CID 14997472

IUPAC4,5-difluoro-2-iodobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1I
InChIInChI=1S/C7H3F2IO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,(H,11,12)
InChIKeyNHXDCVFTXJVUGK-UHFFFAOYSA-N
MW284.00 g/mol
LogP2.27
Rot. Bonds1

About 4,5-difluoro-2-iodobenzoic acid

4,5-difluoro-2-iodobenzoic acid (PubChem CID 14997472) has the molecular formula C7H3F2IO2 and a molecular weight of 284.00 g/mol. Its IUPAC name is 4,5-difluoro-2-iodobenzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-iodobenzoic acid
PubChem CID14997472
Molecular FormulaC7H3F2IO2
Molecular Weight284.00 g/mol
Exact Mass283.91
IUPAC Name4,5-difluoro-2-iodobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1I
InChIInChI=1S/C7H3F2IO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,(H,11,12)
InChIKeyNHXDCVFTXJVUGK-UHFFFAOYSA-N
XLogP2.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.00
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,4,5-triiodobenzoic acid
CID 4693340
4,5-difluoro-2-hydroxybenzoic acid
CID 12040832
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
2-cyano-5-fluoro-4-iodobenzoic acid
CID 130935447
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
4-amino-2,5-diiodobenzoic acid
CID 130968177
5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid
CID 67866615
4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid
CID 67941508
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
3-iodonaphthalene-2-carboxylic acid
CID 11460714
2-bromo-5-fluoro-6-iodopyridine-3-carboxylic acid
CID 168955979
4,5-difluoro-2-hydrazinylbenzoic acid
CID 83235980

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-iodobenzoic acid?
The IUPAC name of 4,5-difluoro-2-iodobenzoic acid (CID 14997472) is 4,5-difluoro-2-iodobenzoic acid.
What is the SMILES notation for 4,5-difluoro-2-iodobenzoic acid?
The canonical SMILES for 4,5-difluoro-2-iodobenzoic acid is O=C(O)c1cc(F)c(F)cc1I.
What is the InChIKey of 4,5-difluoro-2-iodobenzoic acid?
The InChIKey is NHXDCVFTXJVUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F2IO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,(H,11,12).
What are the key properties of 4,5-difluoro-2-iodobenzoic acid?
4,5-difluoro-2-iodobenzoic acid has a molecular weight of 284.00 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-iodobenzoic acid is sourced from PubChem (CID 14997472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).