[3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate

C11H19F2NO3 — CID 125488539

IUPAC[3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate
SMILESCCCCNC(=O)C(C)(C)COC(=O)C(F)F
InChIInChI=1S/C11H19F2NO3/c1-4-5-6-14-10(16)11(2,3)7-17-9(15)8(12)13/h8H,4-7H2,1-3H3,(H,14,16)
InChIKeyQPMVHJOLERCUGT-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.74
Rot. Bonds7

About [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate

[3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate (PubChem CID 125488539) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate
PubChem CID125488539
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Name[3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate
SMILESCCCCNC(=O)C(C)(C)COC(=O)C(F)F
InChIInChI=1S/C11H19F2NO3/c1-4-5-6-14-10(16)11(2,3)7-17-9(15)8(12)13/h8H,4-7H2,1-3H3,(H,14,16)
InChIKeyQPMVHJOLERCUGT-UHFFFAOYSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
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 [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate?
The IUPAC name of [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate (CID 125488539) is [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate.
What is the SMILES notation for [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate?
The canonical SMILES for [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate is CCCCNC(=O)C(C)(C)COC(=O)C(F)F.
What is the InChIKey of [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate?
The InChIKey is QPMVHJOLERCUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-4-5-6-14-10(16)11(2,3)7-17-9(15)8(12)13/h8H,4-7H2,1-3H3,(H,14,16).
What are the key properties of [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate?
[3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate has a molecular weight of 251.27 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylamino)-2,2-dimethyl-3-oxopropyl] 2,2-difluoroacetate is sourced from PubChem (CID 125488539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).