3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid

C14H19F2NO3 — CID 153445435

IUPAC3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid
SMILESCCCCOc1ccc(C(F)(F)C(NC)C(=O)O)cc1
InChIInChI=1S/C14H19F2NO3/c1-3-4-9-20-11-7-5-10(6-8-11)14(15,16)12(17-2)13(18)19/h5-8,12,17H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyNKEAYENJYHGPLM-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.63
Rot. Bonds8

About 3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid

3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid (PubChem CID 153445435) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid
PubChem CID153445435
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Name3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid
SMILESCCCCOc1ccc(C(F)(F)C(NC)C(=O)O)cc1
InChIInChI=1S/C14H19F2NO3/c1-3-4-9-20-11-7-5-10(6-8-11)14(15,16)12(17-2)13(18)19/h5-8,12,17H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyNKEAYENJYHGPLM-UHFFFAOYSA-N
XLogP2.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid?
The IUPAC name of 3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid (CID 153445435) is 3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid is CCCCOc1ccc(C(F)(F)C(NC)C(=O)O)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid?
The InChIKey is NKEAYENJYHGPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-3-4-9-20-11-7-5-10(6-8-11)14(15,16)12(17-2)13(18)19/h5-8,12,17H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid?
3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid has a molecular weight of 287.31 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid is sourced from PubChem (CID 153445435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).