ethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium

C6H10F3N2+ — CID 142308476

IUPACethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium
SMILES[H]/N=C(\C=C/[NH2+]CC)C(F)(F)F
InChIInChI=1S/C6H9F3N2/c1-2-11-4-3-5(10)6(7,8)9/h3-4,10-11H,2H2,1H3/p+1/b4-3-,10-5+
InChIKeyYOURFAFNCQOPQB-DXWLQBKVSA-O
MW167.15 g/mol
LogP0.67
Rot. Bonds3

About ethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium

ethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium (PubChem CID 142308476) has the molecular formula C6H10F3N2+ and a molecular weight of 167.15 g/mol. Its IUPAC name is ethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium.

Molecular Properties

Compound Nameethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium
PubChem CID142308476
Molecular FormulaC6H10F3N2+
Molecular Weight167.15 g/mol
Exact Mass167.08
IUPAC Nameethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium
SMILES[H]/N=C(\C=C/[NH2+]CC)C(F)(F)F
InChIInChI=1S/C6H9F3N2/c1-2-11-4-3-5(10)6(7,8)9/h3-4,10-11H,2H2,1H3/p+1/b4-3-,10-5+
InChIKeyYOURFAFNCQOPQB-DXWLQBKVSA-O
XLogP0.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.15
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 ethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium?
The IUPAC name of ethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium (CID 142308476) is ethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium.
What is the SMILES notation for ethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium?
The canonical SMILES for ethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium is [H]/N=C(\C=C/[NH2+]CC)C(F)(F)F.
What is the InChIKey of ethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium?
The InChIKey is YOURFAFNCQOPQB-DXWLQBKVSA-O. The full InChI is InChI=1S/C6H9F3N2/c1-2-11-4-3-5(10)6(7,8)9/h3-4,10-11H,2H2,1H3/p+1/b4-3-,10-5+.
What are the key properties of ethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium?
ethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium has a molecular weight of 167.15 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium is sourced from PubChem (CID 142308476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).