(1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene

C7H8F3N — CID 153386497

IUPAC(1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C1=C[C@H]2CC[C@@H]1N2
InChIInChI=1S/C7H8F3N/c8-7(9,10)5-3-4-1-2-6(5)11-4/h3-4,6,11H,1-2H2/t4-,6+/m1/s1
InChIKeyQGUNJLMWKLCKHI-XINAWCOVSA-N
MW163.14 g/mol
LogP1.61
Rot. Bonds

About (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene

(1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene (PubChem CID 153386497) has the molecular formula C7H8F3N and a molecular weight of 163.14 g/mol. Its IUPAC name is (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene
PubChem CID153386497
Molecular FormulaC7H8F3N
Molecular Weight163.14 g/mol
Exact Mass163.06
IUPAC Name(1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C1=C[C@H]2CC[C@@H]1N2
InChIInChI=1S/C7H8F3N/c8-7(9,10)5-3-4-1-2-6(5)11-4/h3-4,6,11H,1-2H2/t4-,6+/m1/s1
InChIKeyQGUNJLMWKLCKHI-XINAWCOVSA-N
XLogP1.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(trifluoromethyl)cyclohex-2-en-1-amine
CID 89073810
2-(4-Fluorocyclohexa-1,3-dien-1-yl)pyrrolidine
CID 117997940
3-(Trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 118008135
4-fluoro-2,3,5,7a-tetrahydro-1H-indole
CID 118633833
2-[5,5,5-Trifluoro-4-(trifluoromethyl)pent-3-enyl]pyrrolidine
CID 121451030
(2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine
CID 129150659
2-Fluoro-5-(5-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine
CID 138494351
(2R,4S)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine
CID 138701557
2-(6-Fluorocyclohexa-1,5-dien-1-yl)pyrrolidine
CID 143944881
2-[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl]pyrrolidine
CID 145110985
(1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride
CID 153386496
4,4-difluoro-2-[(E)-pent-3-enyl]pyrrolidine
CID 155028665

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene (CID 153386497) is (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene is FC(F)(F)C1=C[C@H]2CC[C@@H]1N2.
What is the InChIKey of (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene?
The InChIKey is QGUNJLMWKLCKHI-XINAWCOVSA-N. The full InChI is InChI=1S/C7H8F3N/c8-7(9,10)5-3-4-1-2-6(5)11-4/h3-4,6,11H,1-2H2/t4-,6+/m1/s1.
What are the key properties of (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene?
(1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene has a molecular weight of 163.14 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 153386497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).