(1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide

C12H17F3N2O — CID 132822072

IUPAC(1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCN(CC)C(=O)N1C(C(F)(F)F)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H17F3N2O/c1-3-16(4-2)11(18)17-9-6-5-8(7-9)10(17)12(13,14)15/h5-6,8-10H,3-4,7H2,1-2H3/t8-,9+,10?/m1/s1
InChIKeySGUYGTAMKUBOHS-ZDGBYWQASA-N
MW262.27 g/mol
LogP2.64
Rot. Bonds2

About (1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 132822072) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is (1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID132822072
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name(1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCN(CC)C(=O)N1C(C(F)(F)F)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H17F3N2O/c1-3-16(4-2)11(18)17-9-6-5-8(7-9)10(17)12(13,14)15/h5-6,8-10H,3-4,7H2,1-2H3/t8-,9+,10?/m1/s1
InChIKeySGUYGTAMKUBOHS-ZDGBYWQASA-N
XLogP2.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 132822072) is (1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide is CCN(CC)C(=O)N1C(C(F)(F)F)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is SGUYGTAMKUBOHS-ZDGBYWQASA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-3-16(4-2)11(18)17-9-6-5-8(7-9)10(17)12(13,14)15/h5-6,8-10H,3-4,7H2,1-2H3/t8-,9+,10?/m1/s1.
What are the key properties of (1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 262.27 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 132822072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).