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

C9H9BrF2N2O2 — CID 130107363

IUPAC2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESNc1cc(CC(=O)O)c(C(F)F)nc1CBr
InChIInChI=1S/C9H9BrF2N2O2/c10-3-6-5(13)1-4(2-7(15)16)8(14-6)9(11)12/h1,9H,2-3,13H2,(H,15,16)
InChIKeyQXDYQCVPEOIMQI-UHFFFAOYSA-N
MW295.08 g/mol
LogP2.12
Rot. Bonds4

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

2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 130107363) has the molecular formula C9H9BrF2N2O2 and a molecular weight of 295.08 g/mol. Its IUPAC name is 2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
PubChem CID130107363
Molecular FormulaC9H9BrF2N2O2
Molecular Weight295.08 g/mol
Exact Mass293.98
IUPAC Name2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESNc1cc(CC(=O)O)c(C(F)F)nc1CBr
InChIInChI=1S/C9H9BrF2N2O2/c10-3-6-5(13)1-4(2-7(15)16)8(14-6)9(11)12/h1,9H,2-3,13H2,(H,15,16)
InChIKeyQXDYQCVPEOIMQI-UHFFFAOYSA-N
XLogP2.12
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-amino-5-bromo-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130102225
2-[3-amino-6-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid
CID 133093449
2-[5-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130070486
2-[6-(bromomethyl)-2-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118838119
2-[6-(aminomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetic acid
CID 118853815
2-[5-amino-6-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid
CID 134671249
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-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 119021321
2-[5-bromo-2-(difluoromethyl)-6-fluoro-3-pyridinyl]acetic acid
CID 130109845
2-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylic acid
CID 130087218
2-[5-bromo-4-(bromomethyl)-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130070460

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid (CID 130107363) is 2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid is Nc1cc(CC(=O)O)c(C(F)F)nc1CBr.
What is the InChIKey of 2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is QXDYQCVPEOIMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O2/c10-3-6-5(13)1-4(2-7(15)16)8(14-6)9(11)12/h1,9H,2-3,13H2,(H,15,16).
What are the key properties of 2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid has a molecular weight of 295.08 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 130107363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).