2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid

C9H7F3INO3 — CID 134659895

IUPAC2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESCc1cc(CC(=O)O)c(OC(F)(F)F)nc1I
InChIInChI=1S/C9H7F3INO3/c1-4-2-5(3-6(15)16)8(14-7(4)13)17-9(10,11)12/h2H,3H2,1H3,(H,15,16)
InChIKeyYVEOGHRRTGYJAS-UHFFFAOYSA-N
MW361.06 g/mol
LogP2.52
Rot. Bonds3

About 2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid

2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid (PubChem CID 134659895) has the molecular formula C9H7F3INO3 and a molecular weight of 361.06 g/mol. Its IUPAC name is 2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
PubChem CID134659895
Molecular FormulaC9H7F3INO3
Molecular Weight361.06 g/mol
Exact Mass360.94
IUPAC Name2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESCc1cc(CC(=O)O)c(OC(F)(F)F)nc1I
InChIInChI=1S/C9H7F3INO3/c1-4-2-5(3-6(15)16)8(14-7(4)13)17-9(10,11)12/h2H,3H2,1H3,(H,15,16)
InChIKeyYVEOGHRRTGYJAS-UHFFFAOYSA-N
XLogP2.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.06
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134667065
methyl 2-[2-iodo-5-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664757
methyl 6-iodo-5-methyl-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665753
ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681321
2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134661419
2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134665410
5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679397
5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine
CID 134660811
2-[5-hydroxy-3-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134680320
2-[6-(aminomethyl)-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 133085499
ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134676575
methyl 2-iodo-5-methyl-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665755

Frequently Asked Questions

What is the IUPAC name of 2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid (CID 134659895) is 2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid is Cc1cc(CC(=O)O)c(OC(F)(F)F)nc1I.
What is the InChIKey of 2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The InChIKey is YVEOGHRRTGYJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3INO3/c1-4-2-5(3-6(15)16)8(14-7(4)13)17-9(10,11)12/h2H,3H2,1H3,(H,15,16).
What are the key properties of 2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid has a molecular weight of 361.06 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid is sourced from PubChem (CID 134659895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).