3,5-difluoro-2-iodo-4-methoxybenzoic acid

C8H5F2IO3 — CID 174661023

IUPAC3,5-difluoro-2-iodo-4-methoxybenzoic acid
SMILESCOc1c(F)cc(C(=O)O)c(I)c1F
InChIInChI=1S/C8H5F2IO3/c1-14-7-4(9)2-3(8(12)13)6(11)5(7)10/h2H,1H3,(H,12,13)
InChIKeyCIAYPOIXFMRECB-UHFFFAOYSA-N
MW314.03 g/mol
LogP2.28
Rot. Bonds2

About 3,5-difluoro-2-iodo-4-methoxybenzoic acid

3,5-difluoro-2-iodo-4-methoxybenzoic acid (PubChem CID 174661023) has the molecular formula C8H5F2IO3 and a molecular weight of 314.03 g/mol. Its IUPAC name is 3,5-difluoro-2-iodo-4-methoxybenzoic acid.

Molecular Properties

Compound Name3,5-difluoro-2-iodo-4-methoxybenzoic acid
PubChem CID174661023
Molecular FormulaC8H5F2IO3
Molecular Weight314.03 g/mol
Exact Mass313.93
IUPAC Name3,5-difluoro-2-iodo-4-methoxybenzoic acid
SMILESCOc1c(F)cc(C(=O)O)c(I)c1F
InChIInChI=1S/C8H5F2IO3/c1-14-7-4(9)2-3(8(12)13)6(11)5(7)10/h2H,1H3,(H,12,13)
InChIKeyCIAYPOIXFMRECB-UHFFFAOYSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.03
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-difluoro-2-iodo-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-1-methoxynaphthalene-2-carboxylic acid
CID 66701185
5-fluoro-4-hydroxy-2-methoxy-3-methylbenzoic acid
CID 19691011
3-fluoro-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84775698
5-fluoro-2,3-dimethoxy-4-methylsulfanylbenzoic acid
CID 117367407
3-fluoro-5-(fluoromethyl)-2-methoxybenzoic acid
CID 84670427
1,3-difluoro-5-iodo-2,4-dimethoxybenzene
CID 50998225
5-amino-2-fluoro-3,4-dimethoxybenzoic acid
CID 84680796
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
4,5-difluoro-2-iodobenzoic acid
CID 14997472
3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid
CID 84669828
3,5-difluoro-2-hydroxy-4-methoxybenzaldehyde
CID 84770629
5-fluoro-4-methoxy-2-methylbenzoic acid
CID 84769291

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-iodo-4-methoxybenzoic acid?
The IUPAC name of 3,5-difluoro-2-iodo-4-methoxybenzoic acid (CID 174661023) is 3,5-difluoro-2-iodo-4-methoxybenzoic acid.
What is the SMILES notation for 3,5-difluoro-2-iodo-4-methoxybenzoic acid?
The canonical SMILES for 3,5-difluoro-2-iodo-4-methoxybenzoic acid is COc1c(F)cc(C(=O)O)c(I)c1F.
What is the InChIKey of 3,5-difluoro-2-iodo-4-methoxybenzoic acid?
The InChIKey is CIAYPOIXFMRECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2IO3/c1-14-7-4(9)2-3(8(12)13)6(11)5(7)10/h2H,1H3,(H,12,13).
What are the key properties of 3,5-difluoro-2-iodo-4-methoxybenzoic acid?
3,5-difluoro-2-iodo-4-methoxybenzoic acid has a molecular weight of 314.03 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-iodo-4-methoxybenzoic acid is sourced from PubChem (CID 174661023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).