5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one

C13H16F2N2O2 — CID 106492816

IUPAC5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one
SMILESCN(C)c1cccc(NCC2CC(F)(F)C(=O)O2)c1
InChIInChI=1S/C13H16F2N2O2/c1-17(2)10-5-3-4-9(6-10)16-8-11-7-13(14,15)12(18)19-11/h3-6,11,16H,7-8H2,1-2H3
InChIKeyBJRPHIKEHLKCIB-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.12
Rot. Bonds4

About 5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one

5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one (PubChem CID 106492816) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one.

Molecular Properties

Compound Name5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one
PubChem CID106492816
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one
SMILESCN(C)c1cccc(NCC2CC(F)(F)C(=O)O2)c1
InChIInChI=1S/C13H16F2N2O2/c1-17(2)10-5-3-4-9(6-10)16-8-11-7-13(14,15)12(18)19-11/h3-6,11,16H,7-8H2,1-2H3
InChIKeyBJRPHIKEHLKCIB-UHFFFAOYSA-N
XLogP2.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one?
The IUPAC name of 5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one (CID 106492816) is 5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one.
What is the SMILES notation for 5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one?
The canonical SMILES for 5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one is CN(C)c1cccc(NCC2CC(F)(F)C(=O)O2)c1.
What is the InChIKey of 5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one?
The InChIKey is BJRPHIKEHLKCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-17(2)10-5-3-4-9(6-10)16-8-11-7-13(14,15)12(18)19-11/h3-6,11,16H,7-8H2,1-2H3.
What are the key properties of 5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one?
5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one has a molecular weight of 270.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one is sourced from PubChem (CID 106492816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).