2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid

C8H5BrFNO4 — CID 118827340

IUPAC2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid
SMILESO=C(O)Cc1cc(F)c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5BrFNO4/c9-8-5(10)1-4(3-7(12)13)2-6(8)11(14)15/h1-2H,3H2,(H,12,13)
InChIKeyKRUOTCZOCUPLDF-UHFFFAOYSA-N
MW278.03 g/mol
LogP2.12
Rot. Bonds3

About 2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid

2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid (PubChem CID 118827340) has the molecular formula C8H5BrFNO4 and a molecular weight of 278.03 g/mol. Its IUPAC name is 2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid
PubChem CID118827340
Molecular FormulaC8H5BrFNO4
Molecular Weight278.03 g/mol
Exact Mass276.94
IUPAC Name2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid
SMILESO=C(O)Cc1cc(F)c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5BrFNO4/c9-8-5(10)1-4(3-7(12)13)2-6(8)11(14)15/h1-2H,3H2,(H,12,13)
InChIKeyKRUOTCZOCUPLDF-UHFFFAOYSA-N
XLogP2.12
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.03
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-fluoro-4-nitrophenyl)acetic acid
CID 90489680
2-(3-amino-4-bromo-5-fluorophenyl)acetic acid
CID 131517658
2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid
CID 131613589
2-(4-bromo-3-fluoro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131270724
2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid
CID 171010475
1-(3,4-difluoro-5-nitrophenyl)propan-2-one
CID 117306145
2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
CID 53482079
2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid
CID 70701202
2-(3-bromo-4-chloro-5-fluorophenyl)acetic acid
CID 83902718
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
2-[2-(bromomethyl)-5-fluoro-3-nitrophenyl]acetic acid
CID 171011427

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid?
The IUPAC name of 2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid (CID 118827340) is 2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid?
The canonical SMILES for 2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid is O=C(O)Cc1cc(F)c(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid?
The InChIKey is KRUOTCZOCUPLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO4/c9-8-5(10)1-4(3-7(12)13)2-6(8)11(14)15/h1-2H,3H2,(H,12,13).
What are the key properties of 2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid?
2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid has a molecular weight of 278.03 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid is sourced from PubChem (CID 118827340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).