(1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine

C5H8F2N2 — CID 144864558

IUPAC(1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine
SMILESC=C(NC)/C(F)=C\NF
InChIInChI=1S/C5H8F2N2/c1-4(8-2)5(6)3-9-7/h3,8-9H,1H2,2H3/b5-3+
InChIKeyZPJQDRQCWGKTOI-HWKANZROSA-N
MW134.13 g/mol
LogP1.00
Rot. Bonds3

About (1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine

(1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine (PubChem CID 144864558) has the molecular formula C5H8F2N2 and a molecular weight of 134.13 g/mol. Its IUPAC name is (1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine
PubChem CID144864558
Molecular FormulaC5H8F2N2
Molecular Weight134.13 g/mol
Exact Mass134.07
IUPAC Name(1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine
SMILESC=C(NC)/C(F)=C\NF
InChIInChI=1S/C5H8F2N2/c1-4(8-2)5(6)3-9-7/h3,8-9H,1H2,2H3/b5-3+
InChIKeyZPJQDRQCWGKTOI-HWKANZROSA-N
XLogP1.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine?
The IUPAC name of (1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine (CID 144864558) is (1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine?
The canonical SMILES for (1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine is C=C(NC)/C(F)=C\NF.
What is the InChIKey of (1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine?
The InChIKey is ZPJQDRQCWGKTOI-HWKANZROSA-N. The full InChI is InChI=1S/C5H8F2N2/c1-4(8-2)5(6)3-9-7/h3,8-9H,1H2,2H3/b5-3+.
What are the key properties of (1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine?
(1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine has a molecular weight of 134.13 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-N,2-difluoro-3-N-methylbuta-1,3-diene-1,3-diamine is sourced from PubChem (CID 144864558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).