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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,6R)-2,6-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine
CID 155974206
[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea
CID 148682305
1-phenyl-4-[2-(trifluoromethyl)-4-pyridinyl]piperazine
CID 175649905
(5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane
CID 162607914
1-[2-(trifluoromethyl)-4-pyridinyl]piperazine;dihydrochloride
CID 154825576
N-chloro-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-amine
CID 118054993
methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate
CID 162607910
4-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]morpholine
CID 171691128
2-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]ethanol
CID 171701811
[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamic acid
CID 67341843
tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129233094
tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216529

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).