3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one

C11H19F2NO2 — CID 106492446

IUPAC3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one
SMILESCC(C)CCCNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C11H19F2NO2/c1-8(2)4-3-5-14-7-9-6-11(12,13)10(15)16-9/h8-9,14H,3-7H2,1-2H3
InChIKeyUYEUZUXSEHTTGW-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.96
Rot. Bonds6

About 3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one

3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one (PubChem CID 106492446) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is 3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one
PubChem CID106492446
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Name3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one
SMILESCC(C)CCCNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C11H19F2NO2/c1-8(2)4-3-5-14-7-9-6-11(12,13)10(15)16-9/h8-9,14H,3-7H2,1-2H3
InChIKeyUYEUZUXSEHTTGW-UHFFFAOYSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.96
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-[(4-methylpentylamino)methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one (CID 106492446) is 3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one is CC(C)CCCNCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one?
The InChIKey is UYEUZUXSEHTTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-8(2)4-3-5-14-7-9-6-11(12,13)10(15)16-9/h8-9,14H,3-7H2,1-2H3.
What are the key properties of 3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one?
3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one has a molecular weight of 235.27 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[(4-methylpentylamino)methyl]oxolan-2-one is sourced from PubChem (CID 106492446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).