3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine

C7H12FN3 — CID 166870981

IUPAC3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine
SMILESC=N/C(F)=C\N=C(/C)C(C)N
InChIInChI=1S/C7H12FN3/c1-5(9)6(2)11-4-7(8)10-3/h4-5H,3,9H2,1-2H3/b7-4-,11-6+
InChIKeyBBZKIEWKGYOEMF-MBHGMHKNSA-N
MW157.19 g/mol
LogP1.26
Rot. Bonds3

About 3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine

3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine (PubChem CID 166870981) has the molecular formula C7H12FN3 and a molecular weight of 157.19 g/mol. Its IUPAC name is 3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine.

Molecular Properties

Compound Name3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine
PubChem CID166870981
Molecular FormulaC7H12FN3
Molecular Weight157.19 g/mol
Exact Mass157.10
IUPAC Name3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine
SMILESC=N/C(F)=C\N=C(/C)C(C)N
InChIInChI=1S/C7H12FN3/c1-5(9)6(2)11-4-7(8)10-3/h4-5H,3,9H2,1-2H3/b7-4-,11-6+
InChIKeyBBZKIEWKGYOEMF-MBHGMHKNSA-N
XLogP1.26
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine?
The IUPAC name of 3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine (CID 166870981) is 3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine.
What is the SMILES notation for 3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine?
The canonical SMILES for 3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine is C=N/C(F)=C\N=C(/C)C(C)N.
What is the InChIKey of 3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine?
The InChIKey is BBZKIEWKGYOEMF-MBHGMHKNSA-N. The full InChI is InChI=1S/C7H12FN3/c1-5(9)6(2)11-4-7(8)10-3/h4-5H,3,9H2,1-2H3/b7-4-,11-6+.
What are the key properties of 3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine?
3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine has a molecular weight of 157.19 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-fluoro-2-(methylideneamino)ethenyl]iminobutan-2-amine is sourced from PubChem (CID 166870981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).