2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid

C12H12BrF3O2 — CID 66710148

IUPAC2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid
SMILESO=C(O)C(CCC(F)(F)F)c1ccc(CBr)cc1
InChIInChI=1S/C12H12BrF3O2/c13-7-8-1-3-9(4-2-8)10(11(17)18)5-6-12(14,15)16/h1-4,10H,5-7H2,(H,17,18)
InChIKeyVREUSJHMJDVDOX-UHFFFAOYSA-N
MW325.12 g/mol
LogP4.09
Rot. Bonds5

About 2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid

2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid (PubChem CID 66710148) has the molecular formula C12H12BrF3O2 and a molecular weight of 325.12 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid
PubChem CID66710148
Molecular FormulaC12H12BrF3O2
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid
SMILESO=C(O)C(CCC(F)(F)F)c1ccc(CBr)cc1
InChIInChI=1S/C12H12BrF3O2/c13-7-8-1-3-9(4-2-8)10(11(17)18)5-6-12(14,15)16/h1-4,10H,5-7H2,(H,17,18)
InChIKeyVREUSJHMJDVDOX-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 54.09
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-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid?
The IUPAC name of 2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid (CID 66710148) is 2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid is O=C(O)C(CCC(F)(F)F)c1ccc(CBr)cc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid?
The InChIKey is VREUSJHMJDVDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O2/c13-7-8-1-3-9(4-2-8)10(11(17)18)5-6-12(14,15)16/h1-4,10H,5-7H2,(H,17,18).
What are the key properties of 2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid?
2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid has a molecular weight of 325.12 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 66710148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).