4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid

C10H8BrF3O2 — CID 174517162

IUPAC4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid
SMILESCC(Br)c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C10H8BrF3O2/c1-5(11)7-3-2-6(9(15)16)4-8(7)10(12,13)14/h2-5H,1H3,(H,15,16)
InChIKeyBISRMGXWUOIOGU-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.86
Rot. Bonds2

About 4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid

4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid (PubChem CID 174517162) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is 4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid
PubChem CID174517162
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Name4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid
SMILESCC(Br)c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C10H8BrF3O2/c1-5(11)7-3-2-6(9(15)16)4-8(7)10(12,13)14/h2-5H,1H3,(H,15,16)
InChIKeyBISRMGXWUOIOGU-UHFFFAOYSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.86
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 4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid (CID 174517162) is 4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid is CC(Br)c1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid?
The InChIKey is BISRMGXWUOIOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c1-5(11)7-3-2-6(9(15)16)4-8(7)10(12,13)14/h2-5H,1H3,(H,15,16).
What are the key properties of 4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid?
4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid has a molecular weight of 297.07 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 174517162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).