3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine

C9H16FN3 — CID 147792771

IUPAC3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine
SMILESC/N=C/C(=C(C)N)C1CC(F)CN1
InChIInChI=1S/C9H16FN3/c1-6(11)8(5-12-2)9-3-7(10)4-13-9/h5,7,9,13H,3-4,11H2,1-2H3/b8-6?,12-5+
InChIKeyRCIZRMOYYXZUFK-ADLLAFHZSA-N
MW185.25 g/mol
LogP0.62
Rot. Bonds2

About 3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine

3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine (PubChem CID 147792771) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine.

Molecular Properties

Compound Name3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine
PubChem CID147792771
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine
SMILESC/N=C/C(=C(C)N)C1CC(F)CN1
InChIInChI=1S/C9H16FN3/c1-6(11)8(5-12-2)9-3-7(10)4-13-9/h5,7,9,13H,3-4,11H2,1-2H3/b8-6?,12-5+
InChIKeyRCIZRMOYYXZUFK-ADLLAFHZSA-N
XLogP0.62
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine?
The IUPAC name of 3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine (CID 147792771) is 3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine.
What is the SMILES notation for 3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine?
The canonical SMILES for 3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine is C/N=C/C(=C(C)N)C1CC(F)CN1.
What is the InChIKey of 3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine?
The InChIKey is RCIZRMOYYXZUFK-ADLLAFHZSA-N. The full InChI is InChI=1S/C9H16FN3/c1-6(11)8(5-12-2)9-3-7(10)4-13-9/h5,7,9,13H,3-4,11H2,1-2H3/b8-6?,12-5+.
What are the key properties of 3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine?
3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine has a molecular weight of 185.25 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoropyrrolidin-2-yl)-4-methyliminobut-2-en-2-amine is sourced from PubChem (CID 147792771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).