2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone

C17H15F3N2O — CID 122666042

IUPAC2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone
SMILESC=C1CCC2C3=Nc4ccccc4C13CCN2C(=O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O/c1-10-6-7-13-14-16(10,11-4-2-3-5-12(11)21-14)8-9-22(13)15(23)17(18,19)20/h2-5,13H,1,6-9H2
InChIKeyIPVIDTNGPPTOGD-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.52
Rot. Bonds

About 2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone

2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone (PubChem CID 122666042) has the molecular formula C17H15F3N2O and a molecular weight of 320.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone
PubChem CID122666042
Molecular FormulaC17H15F3N2O
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone
SMILESC=C1CCC2C3=Nc4ccccc4C13CCN2C(=O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O/c1-10-6-7-13-14-16(10,11-4-2-3-5-12(11)21-14)8-9-22(13)15(23)17(18,19)20/h2-5,13H,1,6-9H2
InChIKeyIPVIDTNGPPTOGD-UHFFFAOYSA-N
XLogP3.52
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone (CID 122666042) is 2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone is C=C1CCC2C3=Nc4ccccc4C13CCN2C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone?
The InChIKey is IPVIDTNGPPTOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O/c1-10-6-7-13-14-16(10,11-4-2-3-5-12(11)21-14)8-9-22(13)15(23)17(18,19)20/h2-5,13H,1,6-9H2.
What are the key properties of 2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone?
2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone has a molecular weight of 320.31 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(14-methylidene-8,11-diazatetracyclo[8.3.3.01,9.02,7]hexadeca-2,4,6,8-tetraen-11-yl)ethanone is sourced from PubChem (CID 122666042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).