3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene

C16H12F3N — CID 162608105

IUPAC3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene
SMILESC=C1C2C3C=CC=CC3=C3C=CC=C(C(F)(F)F)N3C12
InChIInChI=1S/C16H12F3N/c1-9-14-11-6-3-2-5-10(11)12-7-4-8-13(16(17,18)19)20(12)15(9)14/h2-8,11,14-15H,1H2
InChIKeyKGWPDQNUXXIDFV-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.87
Rot. Bonds

About 3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene

3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene (PubChem CID 162608105) has the molecular formula C16H12F3N and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene.

Molecular Properties

Compound Name3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene
PubChem CID162608105
Molecular FormulaC16H12F3N
Molecular Weight275.27 g/mol
Exact Mass275.09
IUPAC Name3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene
SMILESC=C1C2C3C=CC=CC3=C3C=CC=C(C(F)(F)F)N3C12
InChIInChI=1S/C16H12F3N/c1-9-14-11-6-3-2-5-10(11)12-7-4-8-13(16(17,18)19)20(12)15(9)14/h2-8,11,14-15H,1H2
InChIKeyKGWPDQNUXXIDFV-UHFFFAOYSA-N
XLogP3.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene?
The IUPAC name of 3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene (CID 162608105) is 3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene.
What is the SMILES notation for 3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene?
The canonical SMILES for 3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene is C=C1C2C3C=CC=CC3=C3C=CC=C(C(F)(F)F)N3C12.
What is the InChIKey of 3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene?
The InChIKey is KGWPDQNUXXIDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N/c1-9-14-11-6-3-2-5-10(11)12-7-4-8-13(16(17,18)19)20(12)15(9)14/h2-8,11,14-15H,1H2.
What are the key properties of 3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene?
3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene has a molecular weight of 275.27 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-15-(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene is sourced from PubChem (CID 162608105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).