2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid

C7H5BrFNO2 — CID 175831126

IUPAC2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid
SMILESO=C(O)C(Br)c1ccnc(F)c1
InChIInChI=1S/C7H5BrFNO2/c8-6(7(11)12)4-1-2-10-5(9)3-4/h1-3,6H,(H,11,12)
InChIKeyXCXWSYHBWQRYSA-UHFFFAOYSA-N
MW234.02 g/mol
LogP1.74
Rot. Bonds2

About 2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid

2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid (PubChem CID 175831126) has the molecular formula C7H5BrFNO2 and a molecular weight of 234.02 g/mol. Its IUPAC name is 2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid
PubChem CID175831126
Molecular FormulaC7H5BrFNO2
Molecular Weight234.02 g/mol
Exact Mass232.95
IUPAC Name2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid
SMILESO=C(O)C(Br)c1ccnc(F)c1
InChIInChI=1S/C7H5BrFNO2/c8-6(7(11)12)4-1-2-10-5(9)3-4/h1-3,6H,(H,11,12)
InChIKeyXCXWSYHBWQRYSA-UHFFFAOYSA-N
XLogP1.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.02
LogP ≤ 51.74
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

3-(2-fluoro-4-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823466
2-bromo-2-(3,4-difluorophenyl)acetic acid
CID 22626650
(2-fluoro-4-pyridinyl)methanediamine
CID 146521385
2-amino-2-(2-fluoro-4-pyridinyl)-1-phenylethanol
CID 20743450
(2R)-2-amino-2-(2-fluoro-4-pyridinyl)ethanol
CID 130829259
(2S)-2-amino-2-(2-fluoro-4-pyridinyl)ethanol
CID 55262980
1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone
CID 91562524
3-(2-fluoro-4-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171869715
2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 129188057
(1R)-1-(2-fluoro-4-pyridinyl)-2,2-dimethylpropan-1-amine
CID 130741004
2-fluoro-N-[(1S)-1-phenylethyl]pyridine-4-carboxamide
CID 113233055
N-[4-(2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882533

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid?
The IUPAC name of 2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid (CID 175831126) is 2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid.
What is the SMILES notation for 2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid?
The canonical SMILES for 2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid is O=C(O)C(Br)c1ccnc(F)c1.
What is the InChIKey of 2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid?
The InChIKey is XCXWSYHBWQRYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO2/c8-6(7(11)12)4-1-2-10-5(9)3-4/h1-3,6H,(H,11,12).
What are the key properties of 2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid?
2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid has a molecular weight of 234.02 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid is sourced from PubChem (CID 175831126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).