3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid

C13H18FNO2 — CID 82319254

IUPAC3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)c1cccc(F)c1
InChIInChI=1S/C13H18FNO2/c1-10(2)9-15(7-6-13(16)17)12-5-3-4-11(14)8-12/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyDDWFZAOZGTUVFI-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.76
Rot. Bonds6

About 3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid

3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid (PubChem CID 82319254) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
PubChem CID82319254
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)c1cccc(F)c1
InChIInChI=1S/C13H18FNO2/c1-10(2)9-15(7-6-13(16)17)12-5-3-4-11(14)8-12/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyDDWFZAOZGTUVFI-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
CID 82319115
2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
CID 82317163
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319342
3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 82324807
3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319275
3-(3-fluoro-N-phenacylanilino)propanoic acid
CID 82319710
3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid
CID 154398395
3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid
CID 28764336
3-[[3-(3-fluorophenyl)-2-methylpropanoyl]-(2-methylpropyl)amino]propanoic acid
CID 119190319
3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid
CID 43831189
3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid
CID 82321619
3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190073

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid?
The IUPAC name of 3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid (CID 82319254) is 3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid is CC(C)CN(CCC(=O)O)c1cccc(F)c1.
What is the InChIKey of 3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid?
The InChIKey is DDWFZAOZGTUVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-10(2)9-15(7-6-13(16)17)12-5-3-4-11(14)8-12/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid?
3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid is sourced from PubChem (CID 82319254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).