2-(3-bromo-2,5,6-trifluorophenyl)acetic acid

C8H4BrF3O2 — CID 117111600

IUPAC2-(3-bromo-2,5,6-trifluorophenyl)acetic acid
SMILESO=C(O)Cc1c(F)c(F)cc(Br)c1F
InChIInChI=1S/C8H4BrF3O2/c9-4-2-5(10)8(12)3(7(4)11)1-6(13)14/h2H,1H2,(H,13,14)
InChIKeyBRMCDTNWQPFPOD-UHFFFAOYSA-N
MW269.02 g/mol
LogP2.49
Rot. Bonds2

About 2-(3-bromo-2,5,6-trifluorophenyl)acetic acid

2-(3-bromo-2,5,6-trifluorophenyl)acetic acid (PubChem CID 117111600) has the molecular formula C8H4BrF3O2 and a molecular weight of 269.02 g/mol. Its IUPAC name is 2-(3-bromo-2,5,6-trifluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-2,5,6-trifluorophenyl)acetic acid
PubChem CID117111600
Molecular FormulaC8H4BrF3O2
Molecular Weight269.02 g/mol
Exact Mass267.93
IUPAC Name2-(3-bromo-2,5,6-trifluorophenyl)acetic acid
SMILESO=C(O)Cc1c(F)c(F)cc(Br)c1F
InChIInChI=1S/C8H4BrF3O2/c9-4-2-5(10)8(12)3(7(4)11)1-6(13)14/h2H,1H2,(H,13,14)
InChIKeyBRMCDTNWQPFPOD-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.02
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate
CID 131522838
2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid
CID 117416359
2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid
CID 4562803
2-(3,5-dibromo-2-fluorophenyl)acetic acid
CID 2773982
2-(3,5-dibromo-2,4-difluorophenyl)acetic acid
CID 121227978
2-(5-bromo-3-fluoro-2,4-dihydroxyphenyl)acetic acid
CID 84807500
2-(4-bromo-6,7-difluoro-1-benzofuran-3-yl)acetic acid
CID 107100695
2-(2-bromo-5-chloro-4-fluorophenyl)acetic acid
CID 68614790
2-(2,3,4,5-tetrafluorophenyl)acetic acid
CID 18625682
3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2-methylpropanoic acid
CID 117475607
2-(5-bromo-4-fluoro-2-hydroxyphenyl)acetic acid
CID 83900317
2-(2,3-difluoro-5,6-dimethoxyphenyl)acetic acid
CID 117335777

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,5,6-trifluorophenyl)acetic acid?
The IUPAC name of 2-(3-bromo-2,5,6-trifluorophenyl)acetic acid (CID 117111600) is 2-(3-bromo-2,5,6-trifluorophenyl)acetic acid.
What is the SMILES notation for 2-(3-bromo-2,5,6-trifluorophenyl)acetic acid?
The canonical SMILES for 2-(3-bromo-2,5,6-trifluorophenyl)acetic acid is O=C(O)Cc1c(F)c(F)cc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2,5,6-trifluorophenyl)acetic acid?
The InChIKey is BRMCDTNWQPFPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3O2/c9-4-2-5(10)8(12)3(7(4)11)1-6(13)14/h2H,1H2,(H,13,14).
What are the key properties of 2-(3-bromo-2,5,6-trifluorophenyl)acetic acid?
2-(3-bromo-2,5,6-trifluorophenyl)acetic acid has a molecular weight of 269.02 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,5,6-trifluorophenyl)acetic acid is sourced from PubChem (CID 117111600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).