3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine

C9H16F2N2O — CID 103150906

IUPAC3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine
SMILES[H]/N=C(\CCOCC(F)F)N1CCCC1
InChIInChI=1S/C9H16F2N2O/c10-8(11)7-14-6-3-9(12)13-4-1-2-5-13/h8,12H,1-7H2/b12-9+
InChIKeyRKSOWCRQCSDAIE-FMIVXFBMSA-N
MW206.24 g/mol
LogP1.73
Rot. Bonds5

About 3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine

3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine (PubChem CID 103150906) has the molecular formula C9H16F2N2O and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine
PubChem CID103150906
Molecular FormulaC9H16F2N2O
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine
SMILES[H]/N=C(\CCOCC(F)F)N1CCCC1
InChIInChI=1S/C9H16F2N2O/c10-8(11)7-14-6-3-9(12)13-4-1-2-5-13/h8,12H,1-7H2/b12-9+
InChIKeyRKSOWCRQCSDAIE-FMIVXFBMSA-N
XLogP1.73
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine (CID 103150906) is 3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine is [H]/N=C(\CCOCC(F)F)N1CCCC1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine?
The InChIKey is RKSOWCRQCSDAIE-FMIVXFBMSA-N. The full InChI is InChI=1S/C9H16F2N2O/c10-8(11)7-14-6-3-9(12)13-4-1-2-5-13/h8,12H,1-7H2/b12-9+.
What are the key properties of 3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine?
3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine has a molecular weight of 206.24 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-pyrrolidin-1-ylpropan-1-imine is sourced from PubChem (CID 103150906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).