ethanimidoyl(4,4,4-trifluorobutyl)azanium

C6H12F3N2+ — CID 146855808

IUPACethanimidoyl(4,4,4-trifluorobutyl)azanium
SMILES[H]/N=C(\C)[NH2+]CCCC(F)(F)F
InChIInChI=1S/C6H11F3N2/c1-5(10)11-4-2-3-6(7,8)9/h2-4H2,1H3,(H2,10,11)/p+1
InChIKeySJOLOBIQQZFYPK-UHFFFAOYSA-O
MW169.17 g/mol
LogP0.89
Rot. Bonds3

About ethanimidoyl(4,4,4-trifluorobutyl)azanium

ethanimidoyl(4,4,4-trifluorobutyl)azanium (PubChem CID 146855808) has the molecular formula C6H12F3N2+ and a molecular weight of 169.17 g/mol. Its IUPAC name is ethanimidoyl(4,4,4-trifluorobutyl)azanium.

Molecular Properties

Compound Nameethanimidoyl(4,4,4-trifluorobutyl)azanium
PubChem CID146855808
Molecular FormulaC6H12F3N2+
Molecular Weight169.17 g/mol
Exact Mass169.09
IUPAC Nameethanimidoyl(4,4,4-trifluorobutyl)azanium
SMILES[H]/N=C(\C)[NH2+]CCCC(F)(F)F
InChIInChI=1S/C6H11F3N2/c1-5(10)11-4-2-3-6(7,8)9/h2-4H2,1H3,(H2,10,11)/p+1
InChIKeySJOLOBIQQZFYPK-UHFFFAOYSA-O
XLogP0.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.17
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 ethanimidoyl(4,4,4-trifluorobutyl)azanium?
The IUPAC name of ethanimidoyl(4,4,4-trifluorobutyl)azanium (CID 146855808) is ethanimidoyl(4,4,4-trifluorobutyl)azanium.
What is the SMILES notation for ethanimidoyl(4,4,4-trifluorobutyl)azanium?
The canonical SMILES for ethanimidoyl(4,4,4-trifluorobutyl)azanium is [H]/N=C(\C)[NH2+]CCCC(F)(F)F.
What is the InChIKey of ethanimidoyl(4,4,4-trifluorobutyl)azanium?
The InChIKey is SJOLOBIQQZFYPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11F3N2/c1-5(10)11-4-2-3-6(7,8)9/h2-4H2,1H3,(H2,10,11)/p+1.
What are the key properties of ethanimidoyl(4,4,4-trifluorobutyl)azanium?
ethanimidoyl(4,4,4-trifluorobutyl)azanium has a molecular weight of 169.17 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl(4,4,4-trifluorobutyl)azanium is sourced from PubChem (CID 146855808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).