2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid

C14H20BrFN2O2 — CID 107540550

IUPAC2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
SMILESCCN(CCCN(C)C)c1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C14H20BrFN2O2/c1-4-18(9-5-8-17(2)3)11-7-6-10(14(19)20)12(15)13(11)16/h6-7H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyWMUHFVCYSCYNEX-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.06
Rot. Bonds7

About 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid

2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid (PubChem CID 107540550) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
PubChem CID107540550
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Name2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
SMILESCCN(CCCN(C)C)c1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C14H20BrFN2O2/c1-4-18(9-5-8-17(2)3)11-7-6-10(14(19)20)12(15)13(11)16/h6-7H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyWMUHFVCYSCYNEX-UHFFFAOYSA-N
XLogP3.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
2-bromo-4-(dipropylamino)-3-fluorobenzoic acid
CID 107540106
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide
CID 107536608
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 107540166
4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 107935574
4-(diethylamino)-2,3-difluorobenzoic acid
CID 107935565
4-[3-(dimethylamino)propyl-ethylamino]-2-methylbenzoic acid
CID 102993991
2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid
CID 102995966
2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid
CID 107540182
2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536019
2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540121
2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540222

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid (CID 107540550) is 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid is CCN(CCCN(C)C)c1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid?
The InChIKey is WMUHFVCYSCYNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-4-18(9-5-8-17(2)3)11-7-6-10(14(19)20)12(15)13(11)16/h6-7H,4-5,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid?
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid has a molecular weight of 347.23 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 107540550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).