1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine

C9H15F3N2O — CID 103150907

IUPAC1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine
SMILES[H]/N=C(\CCOCC(F)(F)F)N1CCCC1
InChIInChI=1S/C9H15F3N2O/c10-9(11,12)7-15-6-3-8(13)14-4-1-2-5-14/h13H,1-7H2/b13-8+
InChIKeyOACFCXXBEHWUBZ-MDWZMJQESA-N
MW224.23 g/mol
LogP2.03
Rot. Bonds4

About 1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine

1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine (PubChem CID 103150907) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine
PubChem CID103150907
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine
SMILES[H]/N=C(\CCOCC(F)(F)F)N1CCCC1
InChIInChI=1S/C9H15F3N2O/c10-9(11,12)7-15-6-3-8(13)14-4-1-2-5-14/h13H,1-7H2/b13-8+
InChIKeyOACFCXXBEHWUBZ-MDWZMJQESA-N
XLogP2.03
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.03
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 1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine?
The IUPAC name of 1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine (CID 103150907) is 1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine.
What is the SMILES notation for 1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine?
The canonical SMILES for 1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine is [H]/N=C(\CCOCC(F)(F)F)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine?
The InChIKey is OACFCXXBEHWUBZ-MDWZMJQESA-N. The full InChI is InChI=1S/C9H15F3N2O/c10-9(11,12)7-15-6-3-8(13)14-4-1-2-5-14/h13H,1-7H2/b13-8+.
What are the key properties of 1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine?
1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine has a molecular weight of 224.23 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-3-(2,2,2-trifluoroethoxy)propan-1-imine is sourced from PubChem (CID 103150907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).