4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid

C8H15F2NO3 — CID 82005976

IUPAC4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid
SMILESCNC(C)(CCOCC(F)F)C(=O)O
InChIInChI=1S/C8H15F2NO3/c1-8(11-2,7(12)13)3-4-14-5-6(9)10/h6,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyHENWEKMTVIIJAD-UHFFFAOYSA-N
MW211.21 g/mol
LogP0.72
Rot. Bonds7

About 4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid

4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid (PubChem CID 82005976) has the molecular formula C8H15F2NO3 and a molecular weight of 211.21 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid
PubChem CID82005976
Molecular FormulaC8H15F2NO3
Molecular Weight211.21 g/mol
Exact Mass211.10
IUPAC Name4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid
SMILESCNC(C)(CCOCC(F)F)C(=O)O
InChIInChI=1S/C8H15F2NO3/c1-8(11-2,7(12)13)3-4-14-5-6(9)10/h6,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyHENWEKMTVIIJAD-UHFFFAOYSA-N
XLogP0.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-4-(2,2-difluoroethoxy)-2-methylbutanoic acid
CID 82006585
4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)pentanoic acid
CID 82007441
5-(2,2-difluoroethoxy)-2-ethyl-2-(methylamino)pentanoic acid
CID 106807139
6-(2,2-difluoroethoxy)-2,2-dimethylhexanoic acid
CID 106714392
2-methyl-2-(methylamino)-5-(4,4,4-trifluorobutoxy)pentanoic acid
CID 82793311
4-(2-cyclobutylethoxy)-2-methyl-2-(methylamino)butanoic acid
CID 106204533
5-(2,2-difluoroethoxy)-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106807136
2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid
CID 107756213
4-(2,2-difluoroethoxy)-2,2-dimethylbutan-1-amine
CID 82003924
2-methyl-2-(methylamino)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butanamide
CID 112589029
3-(2,2-difluoroethoxy)-1,1,1-trifluoropropane
CID 126707171
4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid
CID 116694434

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid?
The IUPAC name of 4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid (CID 82005976) is 4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid?
The canonical SMILES for 4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid is CNC(C)(CCOCC(F)F)C(=O)O.
What is the InChIKey of 4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid?
The InChIKey is HENWEKMTVIIJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO3/c1-8(11-2,7(12)13)3-4-14-5-6(9)10/h6,11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid?
4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid has a molecular weight of 211.21 g/mol, XLogP of 0.72, 7 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-methyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 82005976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).