2-bromo-6-(trifluoromethyl)benzoic acid

C8H4BrF3O2 — CID 4737630

IUPAC2-bromo-6-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C8H4BrF3O2/c9-5-3-1-2-4(8(10,11)12)6(5)7(13)14/h1-3H,(H,13,14)
InChIKeyAZERNJLIPMDNFQ-UHFFFAOYSA-N
MW269.02 g/mol
LogP3.17
Rot. Bonds1

About 2-bromo-6-(trifluoromethyl)benzoic acid

2-bromo-6-(trifluoromethyl)benzoic acid (PubChem CID 4737630) has the molecular formula C8H4BrF3O2 and a molecular weight of 269.02 g/mol. Its IUPAC name is 2-bromo-6-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(trifluoromethyl)benzoic acid
PubChem CID4737630
Molecular FormulaC8H4BrF3O2
Molecular Weight269.02 g/mol
Exact Mass267.93
IUPAC Name2-bromo-6-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C8H4BrF3O2/c9-5-3-1-2-4(8(10,11)12)6(5)7(13)14/h1-3H,(H,13,14)
InChIKeyAZERNJLIPMDNFQ-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.02
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-bromo-6-(trifluoromethyl)benzoic acid (CID 4737630) is 2-bromo-6-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-bromo-6-(trifluoromethyl)benzoic acid is O=C(O)c1c(Br)cccc1C(F)(F)F.
What is the InChIKey of 2-bromo-6-(trifluoromethyl)benzoic acid?
The InChIKey is AZERNJLIPMDNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3O2/c9-5-3-1-2-4(8(10,11)12)6(5)7(13)14/h1-3H,(H,13,14).
What are the key properties of 2-bromo-6-(trifluoromethyl)benzoic acid?
2-bromo-6-(trifluoromethyl)benzoic acid has a molecular weight of 269.02 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 4737630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).