3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one

C9H17FN2O — CID 177230465

IUPAC3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one
SMILESC/C=C/C(C)=O.NC1(F)CCNC1
InChIInChI=1S/C5H8O.C4H9FN2/c1-3-4-5(2)6;5-4(6)1-2-7-3-4/h3-4H,1-2H3;7H,1-3,6H2/b4-3+;
InChIKeyJATDZNIEQMLLBH-BJILWQEISA-N
MW188.25 g/mol
LogP0.76
Rot. Bonds1

About 3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one

3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one (PubChem CID 177230465) has the molecular formula C9H17FN2O and a molecular weight of 188.25 g/mol. Its IUPAC name is 3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one.

Molecular Properties

Compound Name3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one
PubChem CID177230465
Molecular FormulaC9H17FN2O
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Name3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one
SMILESC/C=C/C(C)=O.NC1(F)CCNC1
InChIInChI=1S/C5H8O.C4H9FN2/c1-3-4-5(2)6;5-4(6)1-2-7-3-4/h3-4H,1-2H3;7H,1-3,6H2/b4-3+;
InChIKeyJATDZNIEQMLLBH-BJILWQEISA-N
XLogP0.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one?
The IUPAC name of 3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one (CID 177230465) is 3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one.
What is the SMILES notation for 3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one?
The canonical SMILES for 3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one is C/C=C/C(C)=O.NC1(F)CCNC1.
What is the InChIKey of 3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one?
The InChIKey is JATDZNIEQMLLBH-BJILWQEISA-N. The full InChI is InChI=1S/C5H8O.C4H9FN2/c1-3-4-5(2)6;5-4(6)1-2-7-3-4/h3-4H,1-2H3;7H,1-3,6H2/b4-3+;.
What are the key properties of 3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one?
3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one has a molecular weight of 188.25 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one is sourced from PubChem (CID 177230465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).