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

C9H6F4INO3 — CID 118840435

IUPAC2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(CF)cc(I)nc1OC(F)(F)F
InChIInChI=1S/C9H6F4INO3/c10-3-4-1-6(14)15-8(18-9(11,12)13)5(4)2-7(16)17/h1H,2-3H2,(H,16,17)
InChIKeyLXXAXRWBZSCAIE-UHFFFAOYSA-N
MW379.05 g/mol
LogP2.68
Rot. Bonds4

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

2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid (PubChem CID 118840435) has the molecular formula C9H6F4INO3 and a molecular weight of 379.05 g/mol. Its IUPAC name is 2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
PubChem CID118840435
Molecular FormulaC9H6F4INO3
Molecular Weight379.05 g/mol
Exact Mass378.93
IUPAC Name2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(CF)cc(I)nc1OC(F)(F)F
InChIInChI=1S/C9H6F4INO3/c10-3-4-1-6(14)15-8(18-9(11,12)13)5(4)2-7(16)17/h1H,2-3H2,(H,16,17)
InChIKeyLXXAXRWBZSCAIE-UHFFFAOYSA-N
XLogP2.68
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.05
LogP ≤ 52.68
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-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134664641
3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134676564
[4-(chloromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]methanol
CID 130113258
2-[5-fluoro-4-(fluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134677319
2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 118826870
methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134662859
2-[5-hydroxy-3-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134680320
[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134680765
2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134659895
2-[6-(aminomethyl)-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 133085499
2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134661419
ethyl 2-[6-iodo-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664758

Frequently Asked Questions

What is the IUPAC name of 2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid (CID 118840435) is 2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid is O=C(O)Cc1c(CF)cc(I)nc1OC(F)(F)F.
What is the InChIKey of 2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The InChIKey is LXXAXRWBZSCAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4INO3/c10-3-4-1-6(14)15-8(18-9(11,12)13)5(4)2-7(16)17/h1H,2-3H2,(H,16,17).
What are the key properties of 2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid has a molecular weight of 379.05 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid is sourced from PubChem (CID 118840435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).