N'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide

C13H20F3N3 — CID 155728806

IUPACN'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide
SMILESC/C=C(\C=N\C(=C\CCC)C(F)(F)F)C/N=C(\C)N
InChIInChI=1S/C13H20F3N3/c1-4-6-7-12(13(14,15)16)19-9-11(5-2)8-18-10(3)17/h5,7,9H,4,6,8H2,1-3H3,(H2,17,18)/b11-5-,12-7+,19-9+
InChIKeyJHMGTTKSDNKDLP-MBORJEOESA-N
MW275.32 g/mol
LogP3.63
Rot. Bonds6

About N'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide

N'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide (PubChem CID 155728806) has the molecular formula C13H20F3N3 and a molecular weight of 275.32 g/mol. Its IUPAC name is N'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide
PubChem CID155728806
Molecular FormulaC13H20F3N3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC NameN'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide
SMILESC/C=C(\C=N\C(=C\CCC)C(F)(F)F)C/N=C(\C)N
InChIInChI=1S/C13H20F3N3/c1-4-6-7-12(13(14,15)16)19-9-11(5-2)8-18-10(3)17/h5,7,9H,4,6,8H2,1-3H3,(H2,17,18)/b11-5-,12-7+,19-9+
InChIKeyJHMGTTKSDNKDLP-MBORJEOESA-N
XLogP3.63
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide?
The IUPAC name of N'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide (CID 155728806) is N'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide.
What is the SMILES notation for N'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide?
The canonical SMILES for N'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide is C/C=C(\C=N\C(=C\CCC)C(F)(F)F)C/N=C(\C)N.
What is the InChIKey of N'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide?
The InChIKey is JHMGTTKSDNKDLP-MBORJEOESA-N. The full InChI is InChI=1S/C13H20F3N3/c1-4-6-7-12(13(14,15)16)19-9-11(5-2)8-18-10(3)17/h5,7,9H,4,6,8H2,1-3H3,(H2,17,18)/b11-5-,12-7+,19-9+.
What are the key properties of N'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide?
N'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide has a molecular weight of 275.32 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide is sourced from PubChem (CID 155728806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).