3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid

C13H17ClFNO2 — CID 82317933

IUPAC3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
SMILESCCCCN(CCC(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO2/c1-2-3-7-16(8-6-13(17)18)10-4-5-12(15)11(14)9-10/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyNTYUZCAWXPTKJU-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.56
Rot. Bonds7

About 3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid

3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid (PubChem CID 82317933) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is 3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
PubChem CID82317933
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
SMILESCCCCN(CCC(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO2/c1-2-3-7-16(8-6-13(17)18)10-4-5-12(15)11(14)9-10/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyNTYUZCAWXPTKJU-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
CID 82318103
3-(N-butyl-2,5-dichloroanilino)propanoic acid
CID 82317973
3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
CID 82319440
4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid
CID 82320137
3-(N-butyl-2-fluoroanilino)propanoic acid
CID 82317948
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
4-[butyl(ethyl)amino]-2-chlorobenzoic acid
CID 62945912
3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
CID 82318132
N-butyl-3-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylpropanamide
CID 113144275
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
CID 82317929

Frequently Asked Questions

What is the IUPAC name of 3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid?
The IUPAC name of 3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid (CID 82317933) is 3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid.
What is the SMILES notation for 3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid?
The canonical SMILES for 3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid is CCCCN(CCC(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid?
The InChIKey is NTYUZCAWXPTKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-2-3-7-16(8-6-13(17)18)10-4-5-12(15)11(14)9-10/h4-5,9H,2-3,6-8H2,1H3,(H,17,18).
What are the key properties of 3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid?
3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid has a molecular weight of 273.73 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid is sourced from PubChem (CID 82317933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).