2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid

C11H11BrF3NO3 — CID 114129111

IUPAC2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NCCOCC(F)F)c(F)c1Br
InChIInChI=1S/C11H11BrF3NO3/c12-9-6(11(17)18)1-2-7(10(9)15)16-3-4-19-5-8(13)14/h1-2,8,16H,3-5H2,(H,17,18)
InChIKeyIMWXXPOVRGCUPY-UHFFFAOYSA-N
MW342.11 g/mol
LogP2.98
Rot. Bonds7

About 2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid

2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid (PubChem CID 114129111) has the molecular formula C11H11BrF3NO3 and a molecular weight of 342.11 g/mol. Its IUPAC name is 2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid
PubChem CID114129111
Molecular FormulaC11H11BrF3NO3
Molecular Weight342.11 g/mol
Exact Mass340.99
IUPAC Name2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NCCOCC(F)F)c(F)c1Br
InChIInChI=1S/C11H11BrF3NO3/c12-9-6(11(17)18)1-2-7(10(9)15)16-3-4-19-5-8(13)14/h1-2,8,16H,3-5H2,(H,17,18)
InChIKeyIMWXXPOVRGCUPY-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
CID 107539900
2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 107540282
2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307601
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid
CID 107540479
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid
CID 106405084
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
2-bromo-4-[2-(ethylsulfamoyl)ethylamino]-3-fluorobenzoic acid
CID 106342808
5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide
CID 114127801
2-bromo-4-(cyclopropylamino)-3-fluorobenzoic acid
CID 107539912

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid (CID 114129111) is 2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid is O=C(O)c1ccc(NCCOCC(F)F)c(F)c1Br.
What is the InChIKey of 2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid?
The InChIKey is IMWXXPOVRGCUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO3/c12-9-6(11(17)18)1-2-7(10(9)15)16-3-4-19-5-8(13)14/h1-2,8,16H,3-5H2,(H,17,18).
What are the key properties of 2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid?
2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid has a molecular weight of 342.11 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 114129111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).