3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate

C17H14F2I2O4 — CID 143369201

IUPAC3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)c(I)c1.Cc1c(F)cc(C(=O)O)cc1I
InChIInChI=1S/C9H8FIO2.C8H6FIO2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2;1-4-6(9)2-5(8(11)12)3-7(4)10/h3-4H,1-2H3;2-3H,1H3,(H,11,12)
InChIKeyAXYZAEHQUXPYLO-UHFFFAOYSA-N
MW574.10 g/mol
LogP4.96
Rot. Bonds2

About 3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate

3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate (PubChem CID 143369201) has the molecular formula C17H14F2I2O4 and a molecular weight of 574.10 g/mol. Its IUPAC name is 3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate.

Molecular Properties

Compound Name3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate
PubChem CID143369201
Molecular FormulaC17H14F2I2O4
Molecular Weight574.10 g/mol
Exact Mass573.89
IUPAC Name3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)c(I)c1.Cc1c(F)cc(C(=O)O)cc1I
InChIInChI=1S/C9H8FIO2.C8H6FIO2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2;1-4-6(9)2-5(8(11)12)3-7(4)10/h3-4H,1-2H3;2-3H,1H3,(H,11,12)
InChIKeyAXYZAEHQUXPYLO-UHFFFAOYSA-N
XLogP4.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.10
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
3,4-difluoro-5-iodobenzoic acid
CID 130053511
3-iodo-4,5-dimethylbenzoic acid
CID 81431069
3-fluoro-4,5-diiodobenzoic acid
CID 130839523
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
CID 157422801
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 3,5-difluorobenzoate
CID 2775360
CID 153289995
CID 153289995

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate?
The IUPAC name of 3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate (CID 143369201) is 3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate.
What is the SMILES notation for 3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate?
The canonical SMILES for 3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate is COC(=O)c1cc(F)c(C)c(I)c1.Cc1c(F)cc(C(=O)O)cc1I.
What is the InChIKey of 3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate?
The InChIKey is AXYZAEHQUXPYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FIO2.C8H6FIO2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2;1-4-6(9)2-5(8(11)12)3-7(4)10/h3-4H,1-2H3;2-3H,1H3,(H,11,12).
What are the key properties of 3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate?
3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate has a molecular weight of 574.10 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate is sourced from PubChem (CID 143369201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).