4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C12H21F2NO4 — CID 114127106

IUPAC4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCCOCC(F)F)C(=O)O
InChIInChI=1S/C12H21F2NO4/c1-8(2)12(3,11(17)18)6-10(16)15-4-5-19-7-9(13)14/h8-9H,4-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyDCLFKDZGTQDRCI-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.52
Rot. Bonds9

About 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 114127106) has the molecular formula C12H21F2NO4 and a molecular weight of 281.30 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID114127106
Molecular FormulaC12H21F2NO4
Molecular Weight281.30 g/mol
Exact Mass281.14
IUPAC Name4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCCOCC(F)F)C(=O)O
InChIInChI=1S/C12H21F2NO4/c1-8(2)12(3,11(17)18)6-10(16)15-4-5-19-7-9(13)14/h8-9H,4-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyDCLFKDZGTQDRCI-UHFFFAOYSA-N
XLogP1.52
TPSA75.63 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 ≤ 51.52
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 114127106) is 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCCOCC(F)F)C(=O)O.
What is the InChIKey of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is DCLFKDZGTQDRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO4/c1-8(2)12(3,11(17)18)6-10(16)15-4-5-19-7-9(13)14/h8-9H,4-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 281.30 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 114127106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).