2-bromo-2-(3,4-difluorophenyl)acetic acid

C8H5BrF2O2 — CID 22626650

IUPAC2-bromo-2-(3,4-difluorophenyl)acetic acid
SMILESO=C(O)C(Br)c1ccc(F)c(F)c1
InChIInChI=1S/C8H5BrF2O2/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7H,(H,12,13)
InChIKeyADLMAFZRNFKRCT-UHFFFAOYSA-N
MW251.03 g/mol
LogP2.49
Rot. Bonds2

About 2-bromo-2-(3,4-difluorophenyl)acetic acid

2-bromo-2-(3,4-difluorophenyl)acetic acid (PubChem CID 22626650) has the molecular formula C8H5BrF2O2 and a molecular weight of 251.03 g/mol. Its IUPAC name is 2-bromo-2-(3,4-difluorophenyl)acetic acid.

Molecular Properties

Compound Name2-bromo-2-(3,4-difluorophenyl)acetic acid
PubChem CID22626650
Molecular FormulaC8H5BrF2O2
Molecular Weight251.03 g/mol
Exact Mass249.94
IUPAC Name2-bromo-2-(3,4-difluorophenyl)acetic acid
SMILESO=C(O)C(Br)c1ccc(F)c(F)c1
InChIInChI=1S/C8H5BrF2O2/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7H,(H,12,13)
InChIKeyADLMAFZRNFKRCT-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(3,4-difluorophenyl)acetic acid
CID 20677452
2-amino-2-(3,4-difluorophenyl)acetic acid;hydrochloride
CID 24730258
2-bromo-2-(2-fluoro-4-pyridinyl)acetic acid
CID 175831126
2-(3,4-difluorophenyl)-2-hydroxy-1-phenylethanone
CID 22004300
5-(3,4-difluorophenyl)-6-methylheptanoic acid
CID 112512690
(1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid
CID 174417631
2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid
CID 60992267
2-(3,4-difluorophenyl)-2-(2-oxo-1-pyridinyl)acetic acid
CID 68688446
2-(carboxymethylamino)-2-(3,4-difluorophenyl)acetic acid
CID 84746691
2-(3,4-difluorophenyl)-2-fluoroacetyl chloride
CID 174899549
1-(3,4-difluorophenyl)-1-phenylbutan-2-one
CID 167542388
4-amino-3-(3,4-difluorophenyl)pentanoic acid
CID 66097703

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(3,4-difluorophenyl)acetic acid?
The IUPAC name of 2-bromo-2-(3,4-difluorophenyl)acetic acid (CID 22626650) is 2-bromo-2-(3,4-difluorophenyl)acetic acid.
What is the SMILES notation for 2-bromo-2-(3,4-difluorophenyl)acetic acid?
The canonical SMILES for 2-bromo-2-(3,4-difluorophenyl)acetic acid is O=C(O)C(Br)c1ccc(F)c(F)c1.
What is the InChIKey of 2-bromo-2-(3,4-difluorophenyl)acetic acid?
The InChIKey is ADLMAFZRNFKRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2O2/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7H,(H,12,13).
What are the key properties of 2-bromo-2-(3,4-difluorophenyl)acetic acid?
2-bromo-2-(3,4-difluorophenyl)acetic acid has a molecular weight of 251.03 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(3,4-difluorophenyl)acetic acid is sourced from PubChem (CID 22626650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).