6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid

C8H4ClF3INO3 — CID 118826840

IUPAC6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(OC(F)(F)F)c(CCl)nc1I
InChIInChI=1S/C8H4ClF3INO3/c9-2-4-5(17-8(10,11)12)1-3(7(15)16)6(13)14-4/h1H,2H2,(H,15,16)
InChIKeyTYEDPINPZUBXEM-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.02
Rot. Bonds3

About 6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid

6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid (PubChem CID 118826840) has the molecular formula C8H4ClF3INO3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
PubChem CID118826840
Molecular FormulaC8H4ClF3INO3
Molecular Weight381.48 g/mol
Exact Mass380.89
IUPAC Name6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(OC(F)(F)F)c(CCl)nc1I
InChIInChI=1S/C8H4ClF3INO3/c9-2-4-5(17-8(10,11)12)1-3(7(15)16)6(13)14-4/h1H,2H2,(H,15,16)
InChIKeyTYEDPINPZUBXEM-UHFFFAOYSA-N
XLogP3.02
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679397
methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679997
methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661648
2-iodo-5-nitro-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679777
2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)pyridine
CID 118804265
2-iodo-4-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134666372
methyl 5-(chloromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662960
2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 118826870
2-[5-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134668050
ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665879
2-[6-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134667065
6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118832738

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid?
The IUPAC name of 6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid (CID 118826840) is 6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid is O=C(O)c1cc(OC(F)(F)F)c(CCl)nc1I.
What is the InChIKey of 6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid?
The InChIKey is TYEDPINPZUBXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3INO3/c9-2-4-5(17-8(10,11)12)1-3(7(15)16)6(13)14-4/h1H,2H2,(H,15,16).
What are the key properties of 6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid?
6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 118826840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).