2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid

C9H5BrF4O2 — CID 22626709

IUPAC2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(Br)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C9H5BrF4O2/c10-7(8(15)16)5-2-1-4(3-6(5)11)9(12,13)14/h1-3,7H,(H,15,16)
InChIKeyVPRIAGUUGZLUCI-UHFFFAOYSA-N
MW301.03 g/mol
LogP3.37
Rot. Bonds2

About 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid

2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 22626709) has the molecular formula C9H5BrF4O2 and a molecular weight of 301.03 g/mol. Its IUPAC name is 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID22626709
Molecular FormulaC9H5BrF4O2
Molecular Weight301.03 g/mol
Exact Mass299.94
IUPAC Name2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(Br)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C9H5BrF4O2/c10-7(8(15)16)5-2-1-4(3-6(5)11)9(12,13)14/h1-3,7H,(H,15,16)
InChIKeyVPRIAGUUGZLUCI-UHFFFAOYSA-N
XLogP3.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.03
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid (CID 22626709) is 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(Br)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is VPRIAGUUGZLUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O2/c10-7(8(15)16)5-2-1-4(3-6(5)11)9(12,13)14/h1-3,7H,(H,15,16).
What are the key properties of 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid?
2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 301.03 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 22626709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).