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

C9H7BrClF2NO2 — CID 118843847

IUPAC2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)nc(CBr)c1C(F)F
InChIInChI=1S/C9H7BrClF2NO2/c10-3-5-8(9(12)13)4(2-7(15)16)1-6(11)14-5/h1,9H,2-3H2,(H,15,16)
InChIKeyAPCTVFASXYHNEH-UHFFFAOYSA-N
MW314.51 g/mol
LogP3.19
Rot. Bonds4

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

2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid (PubChem CID 118843847) has the molecular formula C9H7BrClF2NO2 and a molecular weight of 314.51 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid
PubChem CID118843847
Molecular FormulaC9H7BrClF2NO2
Molecular Weight314.51 g/mol
Exact Mass312.93
IUPAC Name2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)nc(CBr)c1C(F)F
InChIInChI=1S/C9H7BrClF2NO2/c10-3-5-8(9(12)13)4(2-7(15)16)1-6(11)14-5/h1,9H,2-3H2,(H,15,16)
InChIKeyAPCTVFASXYHNEH-UHFFFAOYSA-N
XLogP3.19
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6-chloro-3-(difluoromethyl)-4-methyl-2-pyridinyl]acetic acid
CID 130074442
2-[6-(bromomethyl)-3-chloro-5-(difluoromethyl)-2-pyridinyl]acetic acid
CID 118849600
ethyl 2-[6-chloro-2-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134686447
2-[2-(chloromethyl)-6-cyano-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 118804263
2-[2-chloro-3-(difluoromethyl)-6-methyl-4-pyridinyl]acetic acid
CID 119019019
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-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130107363
2-(bromomethyl)-5-chloro-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 130075309
2-[6-(bromomethyl)-5-(difluoromethyl)-3-hydroxy-2-pyridinyl]acetic acid
CID 130084993
[2-(bromomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]methanol
CID 130081815
methyl 2-[2-bromo-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134685850

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid (CID 118843847) is 2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid is O=C(O)Cc1cc(Cl)nc(CBr)c1C(F)F.
What is the InChIKey of 2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid?
The InChIKey is APCTVFASXYHNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF2NO2/c10-3-5-8(9(12)13)4(2-7(15)16)1-6(11)14-5/h1,9H,2-3H2,(H,15,16).
What are the key properties of 2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid?
2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid has a molecular weight of 314.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid is sourced from PubChem (CID 118843847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).