4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid

C13H17F2NO2 — CID 107935574

IUPAC4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid
SMILESCCCCN(CC)c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H17F2NO2/c1-3-5-8-16(4-2)10-7-6-9(13(17)18)11(14)12(10)15/h6-7H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyIAABYHIZISTBPJ-UHFFFAOYSA-N
MW257.28 g/mol
LogP3.29
Rot. Bonds6

About 4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid

4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid (PubChem CID 107935574) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid
PubChem CID107935574
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid
SMILESCCCCN(CC)c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H17F2NO2/c1-3-5-8-16(4-2)10-7-6-9(13(17)18)11(14)12(10)15/h6-7H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyIAABYHIZISTBPJ-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(diethylamino)-2,3-difluorobenzoic acid
CID 107935565
4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 114017930
4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzoic acid
CID 107935629
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
2-bromo-4-(dipropylamino)-3-fluorobenzoic acid
CID 107540106
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
2-(dibutylamino)-3-fluoropyridine-4-carboxylic acid
CID 105381871
4-[butyl(ethyl)amino]-2-chlorobenzoic acid
CID 62945912
4-[butyl(ethyl)amino]-2-(trifluoromethyl)benzoic acid
CID 62701815
4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid
CID 107935744
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636
2,3-difluoro-4-pentylbenzoic acid
CID 19103630

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid (CID 107935574) is 4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid is CCCCN(CC)c1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid?
The InChIKey is IAABYHIZISTBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-5-8-16(4-2)10-7-6-9(13(17)18)11(14)12(10)15/h6-7H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid?
4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid has a molecular weight of 257.28 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 107935574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).