2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid

C9H7BrF2O3 — CID 129188057

IUPAC2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid
SMILESO=C(O)C(Br)c1cccc(OC(F)F)c1
InChIInChI=1S/C9H7BrF2O3/c10-7(8(13)14)5-2-1-3-6(4-5)15-9(11)12/h1-4,7,9H,(H,13,14)
InChIKeyZEJTYBWTYKVEGE-UHFFFAOYSA-N
MW281.05 g/mol
LogP2.81
Rot. Bonds4

About 2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid

2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid (PubChem CID 129188057) has the molecular formula C9H7BrF2O3 and a molecular weight of 281.05 g/mol. Its IUPAC name is 2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid
PubChem CID129188057
Molecular FormulaC9H7BrF2O3
Molecular Weight281.05 g/mol
Exact Mass279.95
IUPAC Name2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid
SMILESO=C(O)C(Br)c1cccc(OC(F)F)c1
InChIInChI=1S/C9H7BrF2O3/c10-7(8(13)14)5-2-1-3-6(4-5)15-9(11)12/h1-4,7,9H,(H,13,14)
InChIKeyZEJTYBWTYKVEGE-UHFFFAOYSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.05
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170914332
(2S)-2-amino-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 66512368
1-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 115787675
2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 115352472
2-[1-[3-(difluoromethoxy)phenyl]ethyl-methylamino]butanoic acid
CID 65067890
1-[3-(difluoromethoxy)phenyl]but-3-yn-1-ol
CID 115840010
2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid
CID 116684727
(1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride
CID 171268438
ethyl 2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetate
CID 117367197
2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
CID 65057290
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide
CID 112727974
[3-(difluoromethoxy)phenyl]methanol
CID 2736994

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid (CID 129188057) is 2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid is O=C(O)C(Br)c1cccc(OC(F)F)c1.
What is the InChIKey of 2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid?
The InChIKey is ZEJTYBWTYKVEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O3/c10-7(8(13)14)5-2-1-3-6(4-5)15-9(11)12/h1-4,7,9H,(H,13,14).
What are the key properties of 2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid?
2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid has a molecular weight of 281.05 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 129188057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).