(E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine

C8H13F2N3 — CID 142012951

IUPAC(E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine
SMILES[H]/N=C/C(C)(N)/C=C(F)\N=C/C(C)F
InChIInChI=1S/C8H13F2N3/c1-6(9)4-13-7(10)3-8(2,12)5-11/h3-6,11H,12H2,1-2H3/b7-3-,11-5+,13-4-
InChIKeyYKTQHTVWLYWJCK-OUBRKKPZSA-N
MW189.21 g/mol
LogP1.59
Rot. Bonds4

About (E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine

(E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine (PubChem CID 142012951) has the molecular formula C8H13F2N3 and a molecular weight of 189.21 g/mol. Its IUPAC name is (E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine
PubChem CID142012951
Molecular FormulaC8H13F2N3
Molecular Weight189.21 g/mol
Exact Mass189.11
IUPAC Name(E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine
SMILES[H]/N=C/C(C)(N)/C=C(F)\N=C/C(C)F
InChIInChI=1S/C8H13F2N3/c1-6(9)4-13-7(10)3-8(2,12)5-11/h3-6,11H,12H2,1-2H3/b7-3-,11-5+,13-4-
InChIKeyYKTQHTVWLYWJCK-OUBRKKPZSA-N
XLogP1.59
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine?
The IUPAC name of (E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine (CID 142012951) is (E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine?
The canonical SMILES for (E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine is [H]/N=C/C(C)(N)/C=C(F)\N=C/C(C)F.
What is the InChIKey of (E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine?
The InChIKey is YKTQHTVWLYWJCK-OUBRKKPZSA-N. The full InChI is InChI=1S/C8H13F2N3/c1-6(9)4-13-7(10)3-8(2,12)5-11/h3-6,11H,12H2,1-2H3/b7-3-,11-5+,13-4-.
What are the key properties of (E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine?
(E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine has a molecular weight of 189.21 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine is sourced from PubChem (CID 142012951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).