2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid

C9H8BrF2NO3 — CID 119020607

IUPAC2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid
SMILESCOc1cc(C(F)F)c(CC(=O)O)c(Br)n1
InChIInChI=1S/C9H8BrF2NO3/c1-16-6-2-5(9(11)12)4(3-7(14)15)8(10)13-6/h2,9H,3H2,1H3,(H,14,15)
InChIKeyLQLLKASZKMSDDB-UHFFFAOYSA-N
MW296.07 g/mol
LogP2.42
Rot. Bonds4

About 2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid

2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid (PubChem CID 119020607) has the molecular formula C9H8BrF2NO3 and a molecular weight of 296.07 g/mol. Its IUPAC name is 2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid
PubChem CID119020607
Molecular FormulaC9H8BrF2NO3
Molecular Weight296.07 g/mol
Exact Mass294.97
IUPAC Name2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid
SMILESCOc1cc(C(F)F)c(CC(=O)O)c(Br)n1
InChIInChI=1S/C9H8BrF2NO3/c1-16-6-2-5(9(11)12)4(3-7(14)15)8(10)13-6/h2,9H,3H2,1H3,(H,14,15)
InChIKeyLQLLKASZKMSDDB-UHFFFAOYSA-N
XLogP2.42
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid
CID 118800669
2-[3-amino-2-(difluoromethyl)-6-methoxy-4-pyridinyl]acetic acid
CID 134676666
2-[2-bromo-6-(difluoromethyl)-5-methoxy-3-pyridinyl]acetic acid
CID 119021742
2-[6-bromo-2-(difluoromethyl)-5-methoxy-3-pyridinyl]acetic acid
CID 119012480
methyl 2-[6-amino-2-bromo-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134669816
ethyl 2-[2,6-dibromo-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134683692
methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-6-methoxy-2-pyridinyl]acetate
CID 133099017
2-[4-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118824053
2-[6-amino-4-(difluoromethyl)-2-methyl-3-pyridinyl]acetic acid
CID 134664300
methyl 2-[2-bromo-6-cyano-4-(difluoromethyl)-3-pyridinyl]acetate
CID 171029556
methyl 2-[6-bromo-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 134671729
2-[6-bromo-3-(difluoromethyl)-4-methoxy-2-pyridinyl]acetic acid
CID 134671684

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid?
The IUPAC name of 2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid (CID 119020607) is 2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid is COc1cc(C(F)F)c(CC(=O)O)c(Br)n1.
What is the InChIKey of 2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid?
The InChIKey is LQLLKASZKMSDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO3/c1-16-6-2-5(9(11)12)4(3-7(14)15)8(10)13-6/h2,9H,3H2,1H3,(H,14,15).
What are the key properties of 2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid?
2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid has a molecular weight of 296.07 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid is sourced from PubChem (CID 119020607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).