(Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine

C8H12F2N2 — CID 166922272

IUPAC(Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine
SMILESC=C(/N=C/C(=C\C)CN)C(F)F
InChIInChI=1S/C8H12F2N2/c1-3-7(4-11)5-12-6(2)8(9)10/h3,5,8H,2,4,11H2,1H3/b7-3-,12-5+
InChIKeyJTDSOEPYAXPPBK-GJOIUKJWSA-N
MW174.19 g/mol
LogP1.74
Rot. Bonds4

About (Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine

(Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine (PubChem CID 166922272) has the molecular formula C8H12F2N2 and a molecular weight of 174.19 g/mol. Its IUPAC name is (Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine
PubChem CID166922272
Molecular FormulaC8H12F2N2
Molecular Weight174.19 g/mol
Exact Mass174.10
IUPAC Name(Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine
SMILESC=C(/N=C/C(=C\C)CN)C(F)F
InChIInChI=1S/C8H12F2N2/c1-3-7(4-11)5-12-6(2)8(9)10/h3,5,8H,2,4,11H2,1H3/b7-3-,12-5+
InChIKeyJTDSOEPYAXPPBK-GJOIUKJWSA-N
XLogP1.74
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine?
The IUPAC name of (Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine (CID 166922272) is (Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine.
What is the SMILES notation for (Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine?
The canonical SMILES for (Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine is C=C(/N=C/C(=C\C)CN)C(F)F.
What is the InChIKey of (Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine?
The InChIKey is JTDSOEPYAXPPBK-GJOIUKJWSA-N. The full InChI is InChI=1S/C8H12F2N2/c1-3-7(4-11)5-12-6(2)8(9)10/h3,5,8H,2,4,11H2,1H3/b7-3-,12-5+.
What are the key properties of (Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine?
(Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine has a molecular weight of 174.19 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,3-difluoroprop-1-en-2-yliminomethyl)but-2-en-1-amine is sourced from PubChem (CID 166922272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).