3-(2,6-difluoro-N-propylanilino)propanoic acid

C12H15F2NO2 — CID 82317826

IUPAC3-(2,6-difluoro-N-propylanilino)propanoic acid
SMILESCCCN(CCC(=O)O)c1c(F)cccc1F
InChIInChI=1S/C12H15F2NO2/c1-2-7-15(8-6-11(16)17)12-9(13)4-3-5-10(12)14/h3-5H,2,6-8H2,1H3,(H,16,17)
InChIKeyQIBFRTVCPCULAJ-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.66
Rot. Bonds6

About 3-(2,6-difluoro-N-propylanilino)propanoic acid

3-(2,6-difluoro-N-propylanilino)propanoic acid (PubChem CID 82317826) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-(2,6-difluoro-N-propylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2,6-difluoro-N-propylanilino)propanoic acid
PubChem CID82317826
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name3-(2,6-difluoro-N-propylanilino)propanoic acid
SMILESCCCN(CCC(=O)O)c1c(F)cccc1F
InChIInChI=1S/C12H15F2NO2/c1-2-7-15(8-6-11(16)17)12-9(13)4-3-5-10(12)14/h3-5H,2,6-8H2,1H3,(H,16,17)
InChIKeyQIBFRTVCPCULAJ-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid
CID 82317064
3-(3-methyl-N-propylanilino)propanoic acid
CID 82317776
3-(N-butyl-2-fluoroanilino)propanoic acid
CID 82317948
3-(N-heptyl-2,6-dimethylanilino)propanoic acid
CID 82319047
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
CID 82317455
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-(2-amino-N-propylanilino)propanoic acid
CID 63118513
3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid
CID 82321349
3-(2,6-difluorophenyl)-1,1-dipropylurea
CID 108991003
2-[(2,6-difluorophenyl)sulfonyl-propylamino]acetic acid
CID 61007874
3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid
CID 117013428
2,3-difluoro-N-methyl-N-propylbenzamide
CID 62649186

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-N-propylanilino)propanoic acid?
The IUPAC name of 3-(2,6-difluoro-N-propylanilino)propanoic acid (CID 82317826) is 3-(2,6-difluoro-N-propylanilino)propanoic acid.
What is the SMILES notation for 3-(2,6-difluoro-N-propylanilino)propanoic acid?
The canonical SMILES for 3-(2,6-difluoro-N-propylanilino)propanoic acid is CCCN(CCC(=O)O)c1c(F)cccc1F.
What is the InChIKey of 3-(2,6-difluoro-N-propylanilino)propanoic acid?
The InChIKey is QIBFRTVCPCULAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-2-7-15(8-6-11(16)17)12-9(13)4-3-5-10(12)14/h3-5H,2,6-8H2,1H3,(H,16,17).
What are the key properties of 3-(2,6-difluoro-N-propylanilino)propanoic acid?
3-(2,6-difluoro-N-propylanilino)propanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-N-propylanilino)propanoic acid is sourced from PubChem (CID 82317826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).