2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid

C9H7Br2F2NO2 — CID 130070486

IUPAC2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(C(F)F)nc1CBr
InChIInChI=1S/C9H7Br2F2NO2/c10-3-6-4(2-7(15)16)1-5(11)8(14-6)9(12)13/h1,9H,2-3H2,(H,15,16)
InChIKeyUCWDIUOOQYAWPM-UHFFFAOYSA-N
MW358.96 g/mol
LogP3.30
Rot. Bonds4

About 2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid

2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 130070486) has the molecular formula C9H7Br2F2NO2 and a molecular weight of 358.96 g/mol. Its IUPAC name is 2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
PubChem CID130070486
Molecular FormulaC9H7Br2F2NO2
Molecular Weight358.96 g/mol
Exact Mass356.88
IUPAC Name2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(C(F)F)nc1CBr
InChIInChI=1S/C9H7Br2F2NO2/c10-3-6-4(2-7(15)16)1-5(11)8(14-6)9(12)13/h1,9H,2-3H2,(H,15,16)
InChIKeyUCWDIUOOQYAWPM-UHFFFAOYSA-N
XLogP3.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.96
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]methanol
CID 130070299
2-[3-amino-5-bromo-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130102225
2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130107363
2-[3-bromo-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetic acid
CID 130109842
2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130070474
2-[5-bromo-2-(difluoromethyl)-6-fluoro-3-pyridinyl]acetic acid
CID 130109845
2-[5-bromo-4-(bromomethyl)-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130070460
2-[3-(bromomethyl)-6-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid
CID 130085033
2-(bromomethyl)-6-(difluoromethyl)-5-fluoropyridine-3-carboxylic acid
CID 130081939
2-[6-(bromomethyl)-2-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118838119
[5-bromo-6-(difluoromethyl)-3-methyl-2-pyridinyl]methanol
CID 130069341
2-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylic acid
CID 130087218

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid (CID 130070486) is 2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid is O=C(O)Cc1cc(Br)c(C(F)F)nc1CBr.
What is the InChIKey of 2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is UCWDIUOOQYAWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F2NO2/c10-3-6-4(2-7(15)16)1-5(11)8(14-6)9(12)13/h1,9H,2-3H2,(H,15,16).
What are the key properties of 2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid?
2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid has a molecular weight of 358.96 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 130070486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).