3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine

C12H12F3N3 — CID 134515763

IUPAC3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine
SMILESNC1C2=CC1CN(c1ccnc(C(F)(F)F)c1)C2
InChIInChI=1S/C12H12F3N3/c13-12(14,15)10-4-9(1-2-17-10)18-5-7-3-8(6-18)11(7)16/h1-4,7,11H,5-6,16H2
InChIKeyQCASLSDFBZKOCK-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.80
Rot. Bonds1

About 3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine

3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine (PubChem CID 134515763) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine
PubChem CID134515763
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC Name3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine
SMILESNC1C2=CC1CN(c1ccnc(C(F)(F)F)c1)C2
InChIInChI=1S/C12H12F3N3/c13-12(14,15)10-4-9(1-2-17-10)18-5-7-3-8(6-18)11(7)16/h1-4,7,11H,5-6,16H2
InChIKeyQCASLSDFBZKOCK-UHFFFAOYSA-N
XLogP1.80
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine?
The IUPAC name of 3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine (CID 134515763) is 3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine.
What is the SMILES notation for 3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine?
The canonical SMILES for 3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine is NC1C2=CC1CN(c1ccnc(C(F)(F)F)c1)C2.
What is the InChIKey of 3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine?
The InChIKey is QCASLSDFBZKOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c13-12(14,15)10-4-9(1-2-17-10)18-5-7-3-8(6-18)11(7)16/h1-4,7,11H,5-6,16H2.
What are the key properties of 3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine?
3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine has a molecular weight of 255.24 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine is sourced from PubChem (CID 134515763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).