3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine

C9H13F3N2 — CID 154659524

IUPAC3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine
SMILESC=C(/N=C/C(=C\C)C(F)(F)F)C(C)N
InChIInChI=1S/C9H13F3N2/c1-4-8(9(10,11)12)5-14-7(3)6(2)13/h4-6H,3,13H2,1-2H3/b8-4+,14-5+
InChIKeyGAIFDTKIZKRKID-IWGDNDHUSA-N
MW206.21 g/mol
LogP2.43
Rot. Bonds3

About 3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine

3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine (PubChem CID 154659524) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine.

Molecular Properties

Compound Name3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine
PubChem CID154659524
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine
SMILESC=C(/N=C/C(=C\C)C(F)(F)F)C(C)N
InChIInChI=1S/C9H13F3N2/c1-4-8(9(10,11)12)5-14-7(3)6(2)13/h4-6H,3,13H2,1-2H3/b8-4+,14-5+
InChIKeyGAIFDTKIZKRKID-IWGDNDHUSA-N
XLogP2.43
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.43
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 3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine?
The IUPAC name of 3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine (CID 154659524) is 3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine.
What is the SMILES notation for 3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine?
The canonical SMILES for 3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine is C=C(/N=C/C(=C\C)C(F)(F)F)C(C)N.
What is the InChIKey of 3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine?
The InChIKey is GAIFDTKIZKRKID-IWGDNDHUSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-4-8(9(10,11)12)5-14-7(3)6(2)13/h4-6H,3,13H2,1-2H3/b8-4+,14-5+.
What are the key properties of 3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine?
3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine has a molecular weight of 206.21 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-3-en-2-amine is sourced from PubChem (CID 154659524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).