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

C9H5F5INO3 — CID 134670201

IUPAC2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(OC(F)(F)F)cc(C(F)F)nc1I
InChIInChI=1S/C9H5F5INO3/c10-7(11)4-2-5(19-9(12,13)14)3(1-6(17)18)8(15)16-4/h2,7H,1H2,(H,17,18)
InChIKeyGWGORIZHDORRFO-UHFFFAOYSA-N
MW397.04 g/mol
LogP3.15
Rot. Bonds4

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

2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid (PubChem CID 134670201) has the molecular formula C9H5F5INO3 and a molecular weight of 397.04 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
PubChem CID134670201
Molecular FormulaC9H5F5INO3
Molecular Weight397.04 g/mol
Exact Mass396.92
IUPAC Name2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(OC(F)(F)F)cc(C(F)F)nc1I
InChIInChI=1S/C9H5F5INO3/c10-7(11)4-2-5(19-9(12,13)14)3(1-6(17)18)8(15)16-4/h2,7H,1H2,(H,17,18)
InChIKeyGWGORIZHDORRFO-UHFFFAOYSA-N
XLogP3.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.04
LogP ≤ 53.15
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-[2-cyano-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 119014377
2-[3-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134661435
2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134661419
2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134673140
6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-(trifluoromethyl)pyridine
CID 134681331
2-[6-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670663
6-(difluoromethyl)-2-iodo-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134666314
methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668204
2-[6-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134667065
2-[6-(difluoromethyl)-4-methoxy-2-methyl-3-pyridinyl]acetic acid
CID 133099700
2-[2-(aminomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 118820188
2-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118836960

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid (CID 134670201) is 2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid is O=C(O)Cc1c(OC(F)(F)F)cc(C(F)F)nc1I.
What is the InChIKey of 2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The InChIKey is GWGORIZHDORRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5INO3/c10-7(11)4-2-5(19-9(12,13)14)3(1-6(17)18)8(15)16-4/h2,7H,1H2,(H,17,18).
What are the key properties of 2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid has a molecular weight of 397.04 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetic acid is sourced from PubChem (CID 134670201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).