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

C9H6BrF3O2 — CID 20558337

IUPAC2-bromo-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H6BrF3O2/c10-7(8(14)15)5-1-3-6(4-2-5)9(11,12)13/h1-4,7H,(H,14,15)
InChIKeyFHNAJANYYJCFOL-UHFFFAOYSA-N
MW283.04 g/mol
LogP3.23
Rot. Bonds2

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

2-bromo-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 20558337) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is 2-bromo-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-bromo-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID20558337
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Name2-bromo-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H6BrF3O2/c10-7(8(14)15)5-1-3-6(4-2-5)9(11,12)13/h1-4,7H,(H,14,15)
InChIKeyFHNAJANYYJCFOL-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.23
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-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-bromo-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 20558337) is 2-bromo-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-bromo-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-bromo-2-[4-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(Br)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-bromo-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is FHNAJANYYJCFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c10-7(8(14)15)5-1-3-6(4-2-5)9(11,12)13/h1-4,7H,(H,14,15).
What are the key properties of 2-bromo-2-[4-(trifluoromethyl)phenyl]acetic acid?
2-bromo-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 283.04 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 20558337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).