4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid

C12H21F2NO4 — CID 107478977

IUPAC4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C12H21F2NO4/c1-3-12(4-2,11(18)19)7-10(17)15(5-6-16)8-9(13)14/h9,16H,3-8H2,1-2H3,(H,18,19)
InChIKeyBOHLNTOCKUXKNJ-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.35
Rot. Bonds9

About 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 107478977) has the molecular formula C12H21F2NO4 and a molecular weight of 281.30 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID107478977
Molecular FormulaC12H21F2NO4
Molecular Weight281.30 g/mol
Exact Mass281.14
IUPAC Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C12H21F2NO4/c1-3-12(4-2,11(18)19)7-10(17)15(5-6-16)8-9(13)14/h9,16H,3-8H2,1-2H3,(H,18,19)
InChIKeyBOHLNTOCKUXKNJ-UHFFFAOYSA-N
XLogP1.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[Ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 55010974
2,2-Diethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 55010976
2-Methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60891736
2,2-Diethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60891932
4-[Butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 60948261
2,2-Diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60948551
2,2-Diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60948659
2,2-Diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60949180
4-[Butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 60949422
2-Methyl-4-oxo-2-propan-2-yl-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60949425
2-Methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60950075
2,2-Diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60951404

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid (CID 107478977) is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)N(CCO)CC(F)F)C(=O)O.
What is the InChIKey of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is BOHLNTOCKUXKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO4/c1-3-12(4-2,11(18)19)7-10(17)15(5-6-16)8-9(13)14/h9,16H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid?
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 281.30 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 107478977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).