2-bromo-4-(dipropylamino)-3-fluorobenzoic acid

C13H17BrFNO2 — CID 107540106

IUPAC2-bromo-4-(dipropylamino)-3-fluorobenzoic acid
SMILESCCCN(CCC)c1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C13H17BrFNO2/c1-3-7-16(8-4-2)10-6-5-9(13(17)18)11(14)12(10)15/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyPYNWQEGMVBTYLA-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.91
Rot. Bonds6

About 2-bromo-4-(dipropylamino)-3-fluorobenzoic acid

2-bromo-4-(dipropylamino)-3-fluorobenzoic acid (PubChem CID 107540106) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-bromo-4-(dipropylamino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(dipropylamino)-3-fluorobenzoic acid
PubChem CID107540106
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name2-bromo-4-(dipropylamino)-3-fluorobenzoic acid
SMILESCCCN(CCC)c1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C13H17BrFNO2/c1-3-7-16(8-4-2)10-6-5-9(13(17)18)11(14)12(10)15/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyPYNWQEGMVBTYLA-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-4-(dipropylamino)-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid
CID 107540182
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 107540166
4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 107935574
2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535921
4-(diethylamino)-2,3-difluorobenzoic acid
CID 107935565
2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540121
2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540222
2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
CID 107532805
2-bromo-3,4-difluorobenzoic acid
CID 22621204
4-chloro-2-(dipropylamino)benzoic acid
CID 63515020
2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid
CID 107540192

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(dipropylamino)-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-(dipropylamino)-3-fluorobenzoic acid (CID 107540106) is 2-bromo-4-(dipropylamino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-(dipropylamino)-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-(dipropylamino)-3-fluorobenzoic acid is CCCN(CCC)c1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(dipropylamino)-3-fluorobenzoic acid?
The InChIKey is PYNWQEGMVBTYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-3-7-16(8-4-2)10-6-5-9(13(17)18)11(14)12(10)15/h5-6H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-4-(dipropylamino)-3-fluorobenzoic acid?
2-bromo-4-(dipropylamino)-3-fluorobenzoic acid has a molecular weight of 318.19 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(dipropylamino)-3-fluorobenzoic acid is sourced from PubChem (CID 107540106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).