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

C7H9ClF3N — CID 153386496

IUPAC(1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride
SMILESCl.FC(F)(F)C1=C[C@H]2CC[C@@H]1N2
InChIInChI=1S/C7H8F3N.ClH/c8-7(9,10)5-3-4-1-2-6(5)11-4;/h3-4,6,11H,1-2H2;1H/t4-,6+;/m1./s1
InChIKeyYYOYCEINQQORIE-MYSBMPOLSA-N
MW199.60 g/mol
LogP2.03
Rot. Bonds

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

(1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride (PubChem CID 153386496) has the molecular formula C7H9ClF3N and a molecular weight of 199.60 g/mol. Its IUPAC name is (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride.

Molecular Properties

Compound Name(1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride
PubChem CID153386496
Molecular FormulaC7H9ClF3N
Molecular Weight199.60 g/mol
Exact Mass199.04
IUPAC Name(1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride
SMILESCl.FC(F)(F)C1=C[C@H]2CC[C@@H]1N2
InChIInChI=1S/C7H8F3N.ClH/c8-7(9,10)5-3-4-1-2-6(5)11-4;/h3-4,6,11H,1-2H2;1H/t4-,6+;/m1./s1
InChIKeyYYOYCEINQQORIE-MYSBMPOLSA-N
XLogP2.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.60
LogP ≤ 52.03
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
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CID 117997940
3-(Trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 118008135
2-[5,5,5-Trifluoro-4-(trifluoromethyl)pent-3-enyl]pyrrolidine
CID 121451030
2-Fluoro-5-(5-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine
CID 138494351
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
CID 153386497
2-[(2Z,4E)-1,5,6-trifluorohepta-2,4,6-trien-2-yl]pyrrolidine
CID 155136816
5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole
CID 163478583
3-(Difluoromethyl)-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 177751513
N-[1-(cyclopenten-1-yl)-2,2,2-trifluoroethyl]propan-1-amine
CID 55210467

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride?
The IUPAC name of (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride (CID 153386496) is (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride.
What is the SMILES notation for (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride?
The canonical SMILES for (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride is Cl.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;hydrochloride?
The InChIKey is YYOYCEINQQORIE-MYSBMPOLSA-N. The full InChI is InChI=1S/C7H8F3N.ClH/c8-7(9,10)5-3-4-1-2-6(5)11-4;/h3-4,6,11H,1-2H2;1H/t4-,6+;/m1./s1.
What are the key properties of (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride?
(1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride has a molecular weight of 199.60 g/mol, XLogP of 2.03, 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;hydrochloride is sourced from PubChem (CID 153386496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).