3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one

C12H21F2NO3 — CID 106492540

IUPAC3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one
SMILESCC(C)CCOCCNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C12H21F2NO3/c1-9(2)3-5-17-6-4-15-8-10-7-12(13,14)11(16)18-10/h9-10,15H,3-8H2,1-2H3
InChIKeyLOMIUJCPIGEKQN-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.59
Rot. Bonds8

About 3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one

3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one (PubChem CID 106492540) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is 3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one
PubChem CID106492540
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Name3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one
SMILESCC(C)CCOCCNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C12H21F2NO3/c1-9(2)3-5-17-6-4-15-8-10-7-12(13,14)11(16)18-10/h9-10,15H,3-8H2,1-2H3
InChIKeyLOMIUJCPIGEKQN-UHFFFAOYSA-N
XLogP1.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one (CID 106492540) is 3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one is CC(C)CCOCCNCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one?
The InChIKey is LOMIUJCPIGEKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-9(2)3-5-17-6-4-15-8-10-7-12(13,14)11(16)18-10/h9-10,15H,3-8H2,1-2H3.
What are the key properties of 3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one?
3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one has a molecular weight of 265.30 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[[2-(3-methylbutoxy)ethylamino]methyl]oxolan-2-one is sourced from PubChem (CID 106492540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).