(3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate

C15H12F2I2O3 — CID 118049798

IUPAC(3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate
SMILESCOC(=O)c1cc(F)cc(I)c1.OCc1cc(F)cc(I)c1
InChIInChI=1S/C8H6FIO2.C7H6FIO/c1-12-8(11)5-2-6(9)4-7(10)3-5;8-6-1-5(4-10)2-7(9)3-6/h2-4H,1H3;1-3,10H,4H2
InChIKeyOBAOGCHPISDATA-UHFFFAOYSA-N
MW532.06 g/mol
LogP4.14
Rot. Bonds2

About (3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate

(3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate (PubChem CID 118049798) has the molecular formula C15H12F2I2O3 and a molecular weight of 532.06 g/mol. Its IUPAC name is (3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate.

Molecular Properties

Compound Name(3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate
PubChem CID118049798
Molecular FormulaC15H12F2I2O3
Molecular Weight532.06 g/mol
Exact Mass531.88
IUPAC Name(3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate
SMILESCOC(=O)c1cc(F)cc(I)c1.OCc1cc(F)cc(I)c1
InChIInChI=1S/C8H6FIO2.C7H6FIO/c1-12-8(11)5-2-6(9)4-7(10)3-5;8-6-1-5(4-10)2-7(9)3-6/h2-4H,1H3;1-3,10H,4H2
InChIKeyOBAOGCHPISDATA-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.06
LogP ≤ 54.14
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-difluorobenzoate
CID 2775360
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ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
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methyl 3-fluoro-5-propan-2-ylbenzoate
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1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene
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CID 10703703
methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate
CID 160876290
(3-fluoro-5-methoxyphenyl)methanol
CID 26985456
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 2-[3-fluoro-5-(hydroxymethyl)phenyl]sulfanylacetate
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CID 142582139

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate?
The IUPAC name of (3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate (CID 118049798) is (3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate.
What is the SMILES notation for (3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate?
The canonical SMILES for (3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate is COC(=O)c1cc(F)cc(I)c1.OCc1cc(F)cc(I)c1.
What is the InChIKey of (3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate?
The InChIKey is OBAOGCHPISDATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FIO2.C7H6FIO/c1-12-8(11)5-2-6(9)4-7(10)3-5;8-6-1-5(4-10)2-7(9)3-6/h2-4H,1H3;1-3,10H,4H2.
What are the key properties of (3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate?
(3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate has a molecular weight of 532.06 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate is sourced from PubChem (CID 118049798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).