[4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride

C6H13ClF3N3O — CID 11075397

IUPAC[4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride
SMILES[Cl-].[NH3+]NCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C6H12F3N3O.ClH/c7-6(8,9)5(13)11-3-1-2-4-12-10;/h12H,1-4,10H2,(H,11,13);1H
InChIKeyQQIHLIRNYCNAPI-UHFFFAOYSA-N
MW235.64 g/mol
LogP-3.80
Rot. Bonds5

About [4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride

[4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride (PubChem CID 11075397) has the molecular formula C6H13ClF3N3O and a molecular weight of 235.64 g/mol. Its IUPAC name is [4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride.

Molecular Properties

Compound Name[4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride
PubChem CID11075397
Molecular FormulaC6H13ClF3N3O
Molecular Weight235.64 g/mol
Exact Mass235.07
IUPAC Name[4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride
SMILES[Cl-].[NH3+]NCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C6H12F3N3O.ClH/c7-6(8,9)5(13)11-3-1-2-4-12-10;/h12H,1-4,10H2,(H,11,13);1H
InChIKeyQQIHLIRNYCNAPI-UHFFFAOYSA-N
XLogP-3.80
TPSA68.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.64
LogP ≤ 5-3.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride?
The IUPAC name of [4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride (CID 11075397) is [4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride.
What is the SMILES notation for [4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride?
The canonical SMILES for [4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride is [Cl-].[NH3+]NCCCCNC(=O)C(F)(F)F.
What is the InChIKey of [4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride?
The InChIKey is QQIHLIRNYCNAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O.ClH/c7-6(8,9)5(13)11-3-1-2-4-12-10;/h12H,1-4,10H2,(H,11,13);1H.
What are the key properties of [4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride?
[4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride has a molecular weight of 235.64 g/mol, XLogP of -3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2,2-trifluoroacetyl)amino]butylamino]azanium chloride is sourced from PubChem (CID 11075397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).