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

C9H7BrF3NO2 — CID 130082055

IUPAC2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(CBr)nc(C(F)F)c1F
InChIInChI=1S/C9H7BrF3NO2/c10-3-5-1-4(2-6(15)16)7(11)8(14-5)9(12)13/h1,9H,2-3H2,(H,15,16)
InChIKeyRQQJLDUOBPPKIL-UHFFFAOYSA-N
MW298.06 g/mol
LogP2.68
Rot. Bonds4

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

2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid (PubChem CID 130082055) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is 2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid
PubChem CID130082055
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Name2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(CBr)nc(C(F)F)c1F
InChIInChI=1S/C9H7BrF3NO2/c10-3-5-1-4(2-6(15)16)7(11)8(14-5)9(12)13/h1,9H,2-3H2,(H,15,16)
InChIKeyRQQJLDUOBPPKIL-UHFFFAOYSA-N
XLogP2.68
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 52.68
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-4-(bromomethyl)-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130070460
ethyl 6-(bromomethyl)-2-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 133104718
2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetic acid
CID 118855110
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104625
[6-(bromomethyl)-2-(difluoromethyl)-4-fluoro-3-pyridinyl]methanol
CID 130081832
2-[6-(aminomethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid
CID 133101376
6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-methoxypyridine
CID 130080615
2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 130070813
6-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130098199
2-[5-(bromomethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 133106578
2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid
CID 130082063
6-(bromomethyl)-2-(difluoromethyl)-4-fluoropyridine-3-carbaldehyde
CID 130081885

Frequently Asked Questions

What is the IUPAC name of 2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid?
The IUPAC name of 2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid (CID 130082055) is 2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid is O=C(O)Cc1cc(CBr)nc(C(F)F)c1F.
What is the InChIKey of 2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid?
The InChIKey is RQQJLDUOBPPKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c10-3-5-1-4(2-6(15)16)7(11)8(14-5)9(12)13/h1,9H,2-3H2,(H,15,16).
What are the key properties of 2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid?
2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid has a molecular weight of 298.06 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid is sourced from PubChem (CID 130082055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).