4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid

C15H21F2NO3 — CID 116694434

IUPAC4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid
SMILESCCCNC(CCOCC(F)F)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H21F2NO3/c1-2-9-18-15(14(19)20,8-10-21-11-13(16)17)12-6-4-3-5-7-12/h3-7,13,18H,2,8-11H2,1H3,(H,19,20)
InChIKeyDYMFQQBIWVFLBD-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.64
Rot. Bonds10

About 4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid

4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid (PubChem CID 116694434) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid
PubChem CID116694434
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid
SMILESCCCNC(CCOCC(F)F)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H21F2NO3/c1-2-9-18-15(14(19)20,8-10-21-11-13(16)17)12-6-4-3-5-7-12/h3-7,13,18H,2,8-11H2,1H3,(H,19,20)
InChIKeyDYMFQQBIWVFLBD-UHFFFAOYSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanoic acid
CID 82007199
2-(ethylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 116694252
3-(2-cyclopropylethoxy)-2-phenyl-2-(propylamino)propanoic acid
CID 106204230
2-phenyl-2-(propylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 116693516
4-butylsulfanyl-2-phenyl-2-(propylamino)butanamide
CID 116694445
2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid
CID 116693975
2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 116694249
ethyl 3-(2,2-difluoroethoxy)-2-(methylamino)-2-phenylpropanoate
CID 82006590
3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile
CID 82006099
4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid
CID 116694802
2-(2-methoxyethylamino)-2-phenylpentanamide
CID 55084877
4-cyclopentyloxy-2-(ethylamino)-2-phenylbutanoic acid
CID 116694243

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid?
The IUPAC name of 4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid (CID 116694434) is 4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid is CCCNC(CCOCC(F)F)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid?
The InChIKey is DYMFQQBIWVFLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-2-9-18-15(14(19)20,8-10-21-11-13(16)17)12-6-4-3-5-7-12/h3-7,13,18H,2,8-11H2,1H3,(H,19,20).
What are the key properties of 4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid?
4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid has a molecular weight of 301.33 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 116694434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).