4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid

C22H21F3N2O3 — CID 167530650

IUPAC4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid
SMILESNCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.O=C(O)CC(F)(F)F
InChIInChI=1S/C19H18N2O.C3H3F3O2/c20-13-5-10-19(22)21-14-17-8-2-1-6-15(17)11-12-16-7-3-4-9-18(16)21;4-3(5,6)1-2(7)8/h1-4,6-9H,5,10,13-14,20H2;1H2,(H,7,8)
InChIKeyIVKBFTNKKKMXBL-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.70
Rot. Bonds4

About 4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid

4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid (PubChem CID 167530650) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid
PubChem CID167530650
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid
SMILESNCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.O=C(O)CC(F)(F)F
InChIInChI=1S/C19H18N2O.C3H3F3O2/c20-13-5-10-19(22)21-14-17-8-2-1-6-15(17)11-12-16-7-3-4-9-18(16)21;4-3(5,6)1-2(7)8/h1-4,6-9H,5,10,13-14,20H2;1H2,(H,7,8)
InChIKeyIVKBFTNKKKMXBL-UHFFFAOYSA-N
XLogP3.70
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid?
The IUPAC name of 4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid (CID 167530650) is 4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid?
The canonical SMILES for 4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid is NCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.O=C(O)CC(F)(F)F.
What is the InChIKey of 4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid?
The InChIKey is IVKBFTNKKKMXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O.C3H3F3O2/c20-13-5-10-19(22)21-14-17-8-2-1-6-15(17)11-12-16-7-3-4-9-18(16)21;4-3(5,6)1-2(7)8/h1-4,6-9H,5,10,13-14,20H2;1H2,(H,7,8).
What are the key properties of 4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid?
4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid has a molecular weight of 418.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 167530650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).