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

C9H7Br2F2NO2 — CID 130070474

IUPAC2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(Br)cc(C(F)F)nc1CBr
InChIInChI=1S/C9H7Br2F2NO2/c10-3-7-4(1-8(15)16)5(11)2-6(14-7)9(12)13/h2,9H,1,3H2,(H,15,16)
InChIKeySTQIIODYZZNAAX-UHFFFAOYSA-N
MW358.96 g/mol
LogP3.30
Rot. Bonds4

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

2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 130070474) has the molecular formula C9H7Br2F2NO2 and a molecular weight of 358.96 g/mol. Its IUPAC name is 2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
PubChem CID130070474
Molecular FormulaC9H7Br2F2NO2
Molecular Weight358.96 g/mol
Exact Mass356.88
IUPAC Name2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(Br)cc(C(F)F)nc1CBr
InChIInChI=1S/C9H7Br2F2NO2/c10-3-7-4(1-8(15)16)5(11)2-6(14-7)9(12)13/h2,9H,1,3H2,(H,15,16)
InChIKeySTQIIODYZZNAAX-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

2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130070245
2-[4-bromo-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 118838596
2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130070486
2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130075453
2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118812910
2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid
CID 134673859
2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134673140
2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetic acid
CID 118855110
2-[4-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130107709
[4-bromo-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]methanol
CID 130070605
2-(bromomethyl)-4-chloro-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 118832704
2-[3-bromo-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetic acid
CID 130109842

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid (CID 130070474) is 2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid is O=C(O)Cc1c(Br)cc(C(F)F)nc1CBr.
What is the InChIKey of 2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is STQIIODYZZNAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F2NO2/c10-3-7-4(1-8(15)16)5(11)2-6(14-7)9(12)13/h2,9H,1,3H2,(H,15,16).
What are the key properties of 2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid?
2-[4-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-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 130070474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).