2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid

C9H7F3INO3 — CID 134661419

IUPAC2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESCc1cc(OC(F)(F)F)c(CC(=O)O)c(I)n1
InChIInChI=1S/C9H7F3INO3/c1-4-2-6(17-9(10,11)12)5(3-7(15)16)8(13)14-4/h2H,3H2,1H3,(H,15,16)
InChIKeyLLTPSTPFHMVNCQ-UHFFFAOYSA-N
MW361.06 g/mol
LogP2.52
Rot. Bonds3

About 2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid

2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid (PubChem CID 134661419) has the molecular formula C9H7F3INO3 and a molecular weight of 361.06 g/mol. Its IUPAC name is 2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
PubChem CID134661419
Molecular FormulaC9H7F3INO3
Molecular Weight361.06 g/mol
Exact Mass360.94
IUPAC Name2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESCc1cc(OC(F)(F)F)c(CC(=O)O)c(I)n1
InChIInChI=1S/C9H7F3INO3/c1-4-2-6(17-9(10,11)12)5(3-7(15)16)8(13)14-4/h2H,3H2,1H3,(H,15,16)
InChIKeyLLTPSTPFHMVNCQ-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-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670201
2-[6-methoxy-2-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670018
2-[6-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134667065
2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134659895
methyl 2-[2-methoxy-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660556
2-[6-iodo-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134679267
2-[2-amino-6-(fluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 119003450
2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998285
ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659962
2-[6-(aminomethyl)-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 133085499
2-iodo-4-methoxy-6-methyl-3-(trifluoromethoxy)pyridine
CID 130112544
[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134665913

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid (CID 134661419) is 2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid is Cc1cc(OC(F)(F)F)c(CC(=O)O)c(I)n1.
What is the InChIKey of 2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The InChIKey is LLTPSTPFHMVNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3INO3/c1-4-2-6(17-9(10,11)12)5(3-7(15)16)8(13)14-4/h2H,3H2,1H3,(H,15,16).
What are the key properties of 2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
2-[2-iodo-6-methyl-4-(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-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid is sourced from PubChem (CID 134661419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).