2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid

C9H7Br2F2NO2 — CID 130070464

IUPAC2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(C(F)F)ncc(Br)c1CBr
InChIInChI=1S/C9H7Br2F2NO2/c10-2-5-4(1-7(15)16)8(9(12)13)14-3-6(5)11/h3,9H,1-2H2,(H,15,16)
InChIKeyDSFMIIBTRWKIRJ-UHFFFAOYSA-N
MW358.96 g/mol
LogP3.30
Rot. Bonds4

About 2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid

2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 130070464) has the molecular formula C9H7Br2F2NO2 and a molecular weight of 358.96 g/mol. Its IUPAC name is 2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
PubChem CID130070464
Molecular FormulaC9H7Br2F2NO2
Molecular Weight358.96 g/mol
Exact Mass356.88
IUPAC Name2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(C(F)F)ncc(Br)c1CBr
InChIInChI=1S/C9H7Br2F2NO2/c10-2-5-4(1-7(15)16)8(9(12)13)14-3-6(5)11/h3,9H,1-2H2,(H,15,16)
InChIKeyDSFMIIBTRWKIRJ-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-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid
CID 130068482
2-[5-bromo-3-chloro-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 130108376
5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid
CID 130070367
2-[5-bromo-2-(difluoromethyl)-3-methyl-4-pyridinyl]acetic acid
CID 130069517
2-[5-(bromomethyl)-6-(difluoromethyl)-4-methyl-3-pyridinyl]acetic acid
CID 130090266
2-[5-(bromomethyl)-2-(difluoromethyl)-4-methyl-3-pyridinyl]acetic acid
CID 130090297
5-bromo-4-(bromomethyl)-2-(difluoromethyl)pyridin-3-ol
CID 130110213
2-[3-bromo-2-(difluoromethyl)-5-hydroxy-4-pyridinyl]acetic acid
CID 130110518
2-[3-bromo-2-(difluoromethyl)-5-iodo-4-pyridinyl]acetic acid
CID 130068464
5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid
CID 130087220
2-[4-amino-2-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid
CID 118829164
2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid
CID 130082407

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid (CID 130070464) is 2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid is O=C(O)Cc1c(C(F)F)ncc(Br)c1CBr.
What is the InChIKey of 2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is DSFMIIBTRWKIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F2NO2/c10-2-5-4(1-7(15)16)8(9(12)13)14-3-6(5)11/h3,9H,1-2H2,(H,15,16).
What are the key properties of 2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
2-[5-bromo-4-(bromomethyl)-2-(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-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 130070464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).