4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C12H21F2NO4 — CID 107478955

IUPAC4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C12H21F2NO4/c1-8(2)12(3,11(18)19)6-10(17)15(4-5-16)7-9(13)14/h8-9,16H,4-7H2,1-3H3,(H,18,19)
InChIKeyMWVHAFAVZJZSSG-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.21
Rot. Bonds8

About 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 107478955) 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-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID107478955
Molecular FormulaC12H21F2NO4
Molecular Weight281.30 g/mol
Exact Mass281.14
IUPAC Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C12H21F2NO4/c1-8(2)12(3,11(18)19)6-10(17)15(4-5-16)7-9(13)14/h8-9,16H,4-7H2,1-3H3,(H,18,19)
InChIKeyMWVHAFAVZJZSSG-UHFFFAOYSA-N
XLogP1.21
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.21
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
2-Methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 60918235
2,2-Diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 60918346
4-[Butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 60948261
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-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60949568

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 107478955) is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)N(CCO)CC(F)F)C(=O)O.
What is the InChIKey of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is MWVHAFAVZJZSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO4/c1-8(2)12(3,11(18)19)6-10(17)15(4-5-16)7-9(13)14/h8-9,16H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 281.30 g/mol, XLogP of 1.21, 8 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-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 107478955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).