5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid

C8H2F6INO3 — CID 134669439

IUPAC5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1c(OC(F)(F)F)ncc(I)c1C(F)(F)F
InChIInChI=1S/C8H2F6INO3/c9-7(10,11)4-2(15)1-16-5(3(4)6(17)18)19-8(12,13)14/h1H,(H,17,18)
InChIKeyJHDCMTSZIPTCRV-UHFFFAOYSA-N
MW401.00 g/mol
LogP3.30
Rot. Bonds2

About 5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid

5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 134669439) has the molecular formula C8H2F6INO3 and a molecular weight of 401.00 g/mol. Its IUPAC name is 5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID134669439
Molecular FormulaC8H2F6INO3
Molecular Weight401.00 g/mol
Exact Mass400.90
IUPAC Name5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1c(OC(F)(F)F)ncc(I)c1C(F)(F)F
InChIInChI=1S/C8H2F6INO3/c9-7(10,11)4-2(15)1-16-5(3(4)6(17)18)19-8(12,13)14/h1H,(H,17,18)
InChIKeyJHDCMTSZIPTCRV-UHFFFAOYSA-N
XLogP3.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.00
LogP ≤ 53.30
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

5-iodo-3-methyl-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 134666162
methyl 5-iodo-4-methyl-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660201
ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134660254
2-(difluoromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118826106
2-(fluoromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118849000
4-methoxy-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134680069
4,5-diiodo-2-(trifluoromethoxy)pyridin-3-ol
CID 131059755
4-(aminomethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118812999
2-[4-bromo-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118811704
2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134663062
2-[5-fluoro-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134680429
2-(aminomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
CID 134672699

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid (CID 134669439) is 5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1c(OC(F)(F)F)ncc(I)c1C(F)(F)F.
What is the InChIKey of 5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is JHDCMTSZIPTCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F6INO3/c9-7(10,11)4-2(15)1-16-5(3(4)6(17)18)19-8(12,13)14/h1H,(H,17,18).
What are the key properties of 5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid?
5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 401.00 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 134669439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).