3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine

C7H11F3N2 — CID 63179373

IUPAC3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine
SMILES[H]/N=C(\CC(F)(F)F)N1CCCC1
InChIInChI=1S/C7H11F3N2/c8-7(9,10)5-6(11)12-3-1-2-4-12/h11H,1-5H2/b11-6+
InChIKeyQAQDXQOYYSMKLH-IZZDOVSWSA-N
MW180.17 g/mol
LogP2.01
Rot. Bonds1

About 3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine

3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine (PubChem CID 63179373) has the molecular formula C7H11F3N2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine.

Molecular Properties

Compound Name3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine
PubChem CID63179373
Molecular FormulaC7H11F3N2
Molecular Weight180.17 g/mol
Exact Mass180.09
IUPAC Name3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine
SMILES[H]/N=C(\CC(F)(F)F)N1CCCC1
InChIInChI=1S/C7H11F3N2/c8-7(9,10)5-6(11)12-3-1-2-4-12/h11H,1-5H2/b11-6+
InChIKeyQAQDXQOYYSMKLH-IZZDOVSWSA-N
XLogP2.01
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine?
The IUPAC name of 3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine (CID 63179373) is 3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine.
What is the SMILES notation for 3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine?
The canonical SMILES for 3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine is [H]/N=C(\CC(F)(F)F)N1CCCC1.
What is the InChIKey of 3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine?
The InChIKey is QAQDXQOYYSMKLH-IZZDOVSWSA-N. The full InChI is InChI=1S/C7H11F3N2/c8-7(9,10)5-6(11)12-3-1-2-4-12/h11H,1-5H2/b11-6+.
What are the key properties of 3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine?
3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine has a molecular weight of 180.17 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-pyrrolidin-1-ylpropan-1-imine is sourced from PubChem (CID 63179373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).