2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide

C15H21F3N4O — CID 57303707

IUPAC2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide
SMILESO=C(NCCCCN1CC2=CC=CC3NCC(C1)N23)C(F)(F)F
InChIInChI=1S/C15H21F3N4O/c16-15(17,18)14(23)19-6-1-2-7-21-9-11-4-3-5-13-20-8-12(10-21)22(11)13/h3-5,12-13,20H,1-2,6-10H2,(H,19,23)
InChIKeyVFYOJSPCZMBNEA-UHFFFAOYSA-N
MW330.35 g/mol
LogP0.81
Rot. Bonds5

About 2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide

2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide (PubChem CID 57303707) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide
PubChem CID57303707
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide
SMILESO=C(NCCCCN1CC2=CC=CC3NCC(C1)N23)C(F)(F)F
InChIInChI=1S/C15H21F3N4O/c16-15(17,18)14(23)19-6-1-2-7-21-9-11-4-3-5-13-20-8-12(10-21)22(11)13/h3-5,12-13,20H,1-2,6-10H2,(H,19,23)
InChIKeyVFYOJSPCZMBNEA-UHFFFAOYSA-N
XLogP0.81
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide (CID 57303707) is 2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide is O=C(NCCCCN1CC2=CC=CC3NCC(C1)N23)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide?
The InChIKey is VFYOJSPCZMBNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c16-15(17,18)14(23)19-6-1-2-7-21-9-11-4-3-5-13-20-8-12(10-21)22(11)13/h3-5,12-13,20H,1-2,6-10H2,(H,19,23).
What are the key properties of 2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide?
2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide has a molecular weight of 330.35 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-(2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)butyl]acetamide is sourced from PubChem (CID 57303707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).