3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid

C14H20FNO2 — CID 82319115

IUPAC3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
SMILESCC(C)CCN(CCC(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-11(2)6-8-16(9-7-14(17)18)13-5-3-4-12(15)10-13/h3-5,10-11H,6-9H2,1-2H3,(H,17,18)
InChIKeyUSSOHLOEBVYWQE-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.15
Rot. Bonds7

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

3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid (PubChem CID 82319115) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
PubChem CID82319115
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
SMILESCC(C)CCN(CCC(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-11(2)6-8-16(9-7-14(17)18)13-5-3-4-12(15)10-13/h3-5,10-11H,6-9H2,1-2H3,(H,17,18)
InChIKeyUSSOHLOEBVYWQE-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
CID 82319254
2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
CID 82317163
3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319128
3-(3-fluoro-N-phenacylanilino)propanoic acid
CID 82319710
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319342
3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 82324807
3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid
CID 28764336
3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319111
3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid
CID 43831189
3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid
CID 82321619
3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid
CID 154398395
3-(3-methyl-N-propylanilino)propanoic acid
CID 82317776

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid?
The IUPAC name of 3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid (CID 82319115) is 3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid is CC(C)CCN(CCC(=O)O)c1cccc(F)c1.
What is the InChIKey of 3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid?
The InChIKey is USSOHLOEBVYWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-11(2)6-8-16(9-7-14(17)18)13-5-3-4-12(15)10-13/h3-5,10-11H,6-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid?
3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid is sourced from PubChem (CID 82319115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).