2-bromo-3-fluoro-4-(propylamino)benzoic acid

C10H11BrFNO2 — CID 107539907

IUPAC2-bromo-3-fluoro-4-(propylamino)benzoic acid
SMILESCCCNc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C10H11BrFNO2/c1-2-5-13-7-4-3-6(10(14)15)8(11)9(7)12/h3-4,13H,2,5H2,1H3,(H,14,15)
InChIKeyCTKXCCRGZFZXJY-UHFFFAOYSA-N
MW276.10 g/mol
LogP3.11
Rot. Bonds4

About 2-bromo-3-fluoro-4-(propylamino)benzoic acid

2-bromo-3-fluoro-4-(propylamino)benzoic acid (PubChem CID 107539907) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.10 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(propylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(propylamino)benzoic acid
PubChem CID107539907
Molecular FormulaC10H11BrFNO2
Molecular Weight276.10 g/mol
Exact Mass275.00
IUPAC Name2-bromo-3-fluoro-4-(propylamino)benzoic acid
SMILESCCCNc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C10H11BrFNO2/c1-2-5-13-7-4-3-6(10(14)15)8(11)9(7)12/h3-4,13H,2,5H2,1H3,(H,14,15)
InChIKeyCTKXCCRGZFZXJY-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-4-[2-(ethylsulfamoyl)ethylamino]-3-fluorobenzoic acid
CID 106342808
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307601
2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid
CID 107540479
2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid
CID 114129111
2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid
CID 107539901
2,6-difluoro-3-(propylamino)benzoic acid
CID 171338126
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid
CID 107540332

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(propylamino)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(propylamino)benzoic acid (CID 107539907) is 2-bromo-3-fluoro-4-(propylamino)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(propylamino)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(propylamino)benzoic acid is CCCNc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(propylamino)benzoic acid?
The InChIKey is CTKXCCRGZFZXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-2-5-13-7-4-3-6(10(14)15)8(11)9(7)12/h3-4,13H,2,5H2,1H3,(H,14,15).
What are the key properties of 2-bromo-3-fluoro-4-(propylamino)benzoic acid?
2-bromo-3-fluoro-4-(propylamino)benzoic acid has a molecular weight of 276.10 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(propylamino)benzoic acid is sourced from PubChem (CID 107539907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).