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

C9H8BrF2NO3 — CID 130085015

IUPAC2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc(O)c(C(F)F)c1CBr
InChIInChI=1S/C9H8BrF2NO3/c10-2-4-5(1-7(15)16)13-3-6(14)8(4)9(11)12/h3,9,14H,1-2H2,(H,15,16)
InChIKeyYEJNRIWHUSWRKX-UHFFFAOYSA-N
MW296.07 g/mol
LogP2.25
Rot. Bonds4

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

2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid (PubChem CID 130085015) has the molecular formula C9H8BrF2NO3 and a molecular weight of 296.07 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid
PubChem CID130085015
Molecular FormulaC9H8BrF2NO3
Molecular Weight296.07 g/mol
Exact Mass294.97
IUPAC Name2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc(O)c(C(F)F)c1CBr
InChIInChI=1S/C9H8BrF2NO3/c10-2-4-5(1-7(15)16)13-3-6(14)8(4)9(11)12/h3,9,14H,1-2H2,(H,15,16)
InChIKeyYEJNRIWHUSWRKX-UHFFFAOYSA-N
XLogP2.25
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 52.25
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-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid
CID 118815646
5-(bromomethyl)-4-(difluoromethyl)-6-methylpyridin-3-ol
CID 130083707
2-[5-amino-3-(aminomethyl)-4-(difluoromethyl)-2-pyridinyl]acetic acid
CID 134684591
2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134660623
6-(bromomethyl)-4-(difluoromethyl)-5-methylpyridin-3-ol
CID 130083686
2-[5-bromo-4-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid
CID 130068471
2-[3-(aminomethyl)-4-bromo-5-(difluoromethyl)-2-pyridinyl]acetic acid
CID 134667546
2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106774
6-(bromomethyl)-5-(difluoromethyl)-4-fluoropyridin-3-ol
CID 130079407
4-bromo-6-(bromomethyl)-5-(difluoromethyl)pyridin-3-ol
CID 130110220
ethyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetate
CID 133101946
2-[3-bromo-2-(difluoromethyl)-5-hydroxy-4-pyridinyl]acetic acid
CID 130110518

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid?
The IUPAC name of 2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid (CID 130085015) is 2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid is O=C(O)Cc1ncc(O)c(C(F)F)c1CBr.
What is the InChIKey of 2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid?
The InChIKey is YEJNRIWHUSWRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO3/c10-2-4-5(1-7(15)16)13-3-6(14)8(4)9(11)12/h3,9,14H,1-2H2,(H,15,16).
What are the key properties of 2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid?
2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid has a molecular weight of 296.07 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid is sourced from PubChem (CID 130085015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).