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

C11H13BrFNO2 — CID 107539913

IUPAC2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
SMILESCC(C)CNc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C11H13BrFNO2/c1-6(2)5-14-8-4-3-7(11(15)16)9(12)10(8)13/h3-4,6,14H,5H2,1-2H3,(H,15,16)
InChIKeyFUIQBCROSKXSLQ-UHFFFAOYSA-N
MW290.13 g/mol
LogP3.35
Rot. Bonds4

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

2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid (PubChem CID 107539913) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
PubChem CID107539913
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
SMILESCC(C)CNc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C11H13BrFNO2/c1-6(2)5-14-8-4-3-7(11(15)16)9(12)10(8)13/h3-4,6,14H,5H2,1-2H3,(H,15,16)
InChIKeyFUIQBCROSKXSLQ-UHFFFAOYSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid
CID 107540424
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid
CID 107540479
2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
CID 107539900
2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144082
2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 107540282
2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid
CID 113282671
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
CID 107540488
2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 107540257
2-bromo-3,4-difluorobenzoic acid
CID 22621204
2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid
CID 114129111
2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid
CID 107540507

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid (CID 107539913) is 2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid is CC(C)CNc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid?
The InChIKey is FUIQBCROSKXSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-6(2)5-14-8-4-3-7(11(15)16)9(12)10(8)13/h3-4,6,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid?
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid has a molecular weight of 290.13 g/mol, XLogP of 3.35, 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-(2-methylpropylamino)benzoic acid is sourced from PubChem (CID 107539913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).