N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

C18H18F3N3OS — CID 137211226

IUPACN-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFC(F)(F)c1cc2ccc(/N=C3/CC4(CN5CCC4CC5)ON3)cc2s1
InChIInChI=1S/C18H18F3N3OS/c19-18(20,21)15-7-11-1-2-13(8-14(11)26-15)22-16-9-17(25-23-16)10-24-5-3-12(17)4-6-24/h1-2,7-8,12H,3-6,9-10H2,(H,22,23)
InChIKeySDOBBHRGWBSQCA-UHFFFAOYSA-N
MW381.42 g/mol
LogP4.34
Rot. Bonds1

About N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137211226) has the molecular formula C18H18F3N3OS and a molecular weight of 381.42 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID137211226
Molecular FormulaC18H18F3N3OS
Molecular Weight381.42 g/mol
Exact Mass381.11
IUPAC NameN-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFC(F)(F)c1cc2ccc(/N=C3/CC4(CN5CCC4CC5)ON3)cc2s1
InChIInChI=1S/C18H18F3N3OS/c19-18(20,21)15-7-11-1-2-13(8-14(11)26-15)22-16-9-17(25-23-16)10-24-5-3-12(17)4-6-24/h1-2,7-8,12H,3-6,9-10H2,(H,22,23)
InChIKeySDOBBHRGWBSQCA-UHFFFAOYSA-N
XLogP4.34
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137181372
N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211147
(Z)-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211104
(5R)-N-(4-chloro-3-cyclopropylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
CID 137211220
N-(1-methylindazol-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211109
(5R)-N-(1-methylindazol-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137181389
(5R)-N-[6-(trifluoromethyl)isoquinolin-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211217
(5R)-N-(2-methylthieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211103
(5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211172
(5R)-N-(6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211126
(5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211236
(Z)-N-(6-methylthieno[2,3-d]pyrimidin-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211246

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The IUPAC name of N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137211226) is N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.
What is the SMILES notation for N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The canonical SMILES for N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is FC(F)(F)c1cc2ccc(/N=C3/CC4(CN5CCC4CC5)ON3)cc2s1.
What is the InChIKey of N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is SDOBBHRGWBSQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS/c19-18(20,21)15-7-11-1-2-13(8-14(11)26-15)22-16-9-17(25-23-16)10-24-5-3-12(17)4-6-24/h1-2,7-8,12H,3-6,9-10H2,(H,22,23).
What are the key properties of N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine has a molecular weight of 381.42 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 137211226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).