2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid

C8H3BrF4O2 — CID 4562803

IUPAC2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid
SMILESO=C(O)Cc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C8H3BrF4O2/c9-4-7(12)5(10)2(1-3(14)15)6(11)8(4)13/h1H2,(H,14,15)
InChIKeySQMZQHVPFIACJT-UHFFFAOYSA-N
MW287.01 g/mol
LogP2.63
Rot. Bonds2

About 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid

2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid (PubChem CID 4562803) has the molecular formula C8H3BrF4O2 and a molecular weight of 287.01 g/mol. Its IUPAC name is 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid
PubChem CID4562803
Molecular FormulaC8H3BrF4O2
Molecular Weight287.01 g/mol
Exact Mass285.93
IUPAC Name2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid
SMILESO=C(O)Cc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C8H3BrF4O2/c9-4-7(12)5(10)2(1-3(14)15)6(11)8(4)13/h1H2,(H,14,15)
InChIKeySQMZQHVPFIACJT-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.01
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2,3,5,6-tetrafluorophenyl)acetic acid
CID 3418639
2-(3-bromo-2,5,6-trifluorophenyl)acetic acid
CID 117111600
2-(3,5-dibromo-2,4-difluorophenyl)acetic acid
CID 121227978
3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid
CID 117114914
2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117115250
2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 171000209
2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid
CID 171365740
2-(6-bromo-2-fluoro-3-iodophenyl)acetic acid
CID 131621169
2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid
CID 117416359
2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid
CID 171001427
2-(2-bromo-3,6-dimethoxyphenyl)acetic acid
CID 84810613
2-(2-bromo-6-cyano-3-fluorophenyl)acetic acid
CID 118998908

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid?
The IUPAC name of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid (CID 4562803) is 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid.
What is the SMILES notation for 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid?
The canonical SMILES for 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid is O=C(O)Cc1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid?
The InChIKey is SQMZQHVPFIACJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF4O2/c9-4-7(12)5(10)2(1-3(14)15)6(11)8(4)13/h1H2,(H,14,15).
What are the key properties of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid?
2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid has a molecular weight of 287.01 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid is sourced from PubChem (CID 4562803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).