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

C5H9FN2 — CID 89427091

IUPAC(1E)-2-fluoro-3-N-methylbuta-1,3-diene-1,3-diamine
SMILESC=C(NC)/C(F)=C\N
InChIInChI=1S/C5H9FN2/c1-4(8-2)5(6)3-7/h3,8H,1,7H2,2H3/b5-3+
InChIKeyGBQCUZYCPRNLRS-HWKANZROSA-N
MW116.14 g/mol
LogP0.49
Rot. Bonds2

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

(1E)-2-fluoro-3-N-methylbuta-1,3-diene-1,3-diamine (PubChem CID 89427091) has the molecular formula C5H9FN2 and a molecular weight of 116.14 g/mol. Its IUPAC name is (1E)-2-fluoro-3-N-methylbuta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1E)-2-fluoro-3-N-methylbuta-1,3-diene-1,3-diamine
PubChem CID89427091
Molecular FormulaC5H9FN2
Molecular Weight116.14 g/mol
Exact Mass116.07
IUPAC Name(1E)-2-fluoro-3-N-methylbuta-1,3-diene-1,3-diamine
SMILESC=C(NC)/C(F)=C\N
InChIInChI=1S/C5H9FN2/c1-4(8-2)5(6)3-7/h3,8H,1,7H2,2H3/b5-3+
InChIKeyGBQCUZYCPRNLRS-HWKANZROSA-N
XLogP0.49
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.14
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-fluoro-3-N-methylbuta-1,3-diene-1,3-diamine?
The IUPAC name of (1E)-2-fluoro-3-N-methylbuta-1,3-diene-1,3-diamine (CID 89427091) is (1E)-2-fluoro-3-N-methylbuta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1E)-2-fluoro-3-N-methylbuta-1,3-diene-1,3-diamine?
The canonical SMILES for (1E)-2-fluoro-3-N-methylbuta-1,3-diene-1,3-diamine is C=C(NC)/C(F)=C\N.
What is the InChIKey of (1E)-2-fluoro-3-N-methylbuta-1,3-diene-1,3-diamine?
The InChIKey is GBQCUZYCPRNLRS-HWKANZROSA-N. The full InChI is InChI=1S/C5H9FN2/c1-4(8-2)5(6)3-7/h3,8H,1,7H2,2H3/b5-3+.
What are the key properties of (1E)-2-fluoro-3-N-methylbuta-1,3-diene-1,3-diamine?
(1E)-2-fluoro-3-N-methylbuta-1,3-diene-1,3-diamine has a molecular weight of 116.14 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-fluoro-3-N-methylbuta-1,3-diene-1,3-diamine is sourced from PubChem (CID 89427091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).