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

C10H17F2NO2 — CID 106492279

IUPAC3,3-difluoro-5-[(3-methylbutylamino)methyl]oxolan-2-one
SMILESCC(C)CCNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C10H17F2NO2/c1-7(2)3-4-13-6-8-5-10(11,12)9(14)15-8/h7-8,13H,3-6H2,1-2H3
InChIKeyTXFBUFREJIDBAH-UHFFFAOYSA-N
MW221.25 g/mol
LogP1.57
Rot. Bonds5

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

3,3-difluoro-5-[(3-methylbutylamino)methyl]oxolan-2-one (PubChem CID 106492279) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is 3,3-difluoro-5-[(3-methylbutylamino)methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[(3-methylbutylamino)methyl]oxolan-2-one
PubChem CID106492279
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Name3,3-difluoro-5-[(3-methylbutylamino)methyl]oxolan-2-one
SMILESCC(C)CCNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C10H17F2NO2/c1-7(2)3-4-13-6-8-5-10(11,12)9(14)15-8/h7-8,13H,3-6H2,1-2H3
InChIKeyTXFBUFREJIDBAH-UHFFFAOYSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.57
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 3,3-difluoro-5-[(3-methylbutylamino)methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[(3-methylbutylamino)methyl]oxolan-2-one (CID 106492279) is 3,3-difluoro-5-[(3-methylbutylamino)methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[(3-methylbutylamino)methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[(3-methylbutylamino)methyl]oxolan-2-one is CC(C)CCNCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 3,3-difluoro-5-[(3-methylbutylamino)methyl]oxolan-2-one?
The InChIKey is TXFBUFREJIDBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-7(2)3-4-13-6-8-5-10(11,12)9(14)15-8/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 3,3-difluoro-5-[(3-methylbutylamino)methyl]oxolan-2-one?
3,3-difluoro-5-[(3-methylbutylamino)methyl]oxolan-2-one has a molecular weight of 221.25 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[(3-methylbutylamino)methyl]oxolan-2-one is sourced from PubChem (CID 106492279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).