N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

C16H17ClF3N3O — CID 137211147

IUPACN-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFC(F)(F)c1ccc(/N=C2/CC3(CN4CCC3CC4)ON2)cc1Cl
InChIInChI=1S/C16H17ClF3N3O/c17-13-7-11(1-2-12(13)16(18,19)20)21-14-8-15(24-22-14)9-23-5-3-10(15)4-6-23/h1-2,7,10H,3-6,8-9H2,(H,21,22)
InChIKeyDGPCYVWJRQZOGA-UHFFFAOYSA-N
MW359.78 g/mol
LogP3.78
Rot. Bonds1

About N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137211147) has the molecular formula C16H17ClF3N3O and a molecular weight of 359.78 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID137211147
Molecular FormulaC16H17ClF3N3O
Molecular Weight359.78 g/mol
Exact Mass359.10
IUPAC NameN-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFC(F)(F)c1ccc(/N=C2/CC3(CN4CCC3CC4)ON2)cc1Cl
InChIInChI=1S/C16H17ClF3N3O/c17-13-7-11(1-2-12(13)16(18,19)20)21-14-8-15(24-22-14)9-23-5-3-10(15)4-6-23/h1-2,7,10H,3-6,8-9H2,(H,21,22)
InChIKeyDGPCYVWJRQZOGA-UHFFFAOYSA-N
XLogP3.78
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(5R)-N-(4-chloro-3-cyclopropylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
CID 137211220
(5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211172
N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211226
(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
(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
(Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
CID 137211225
(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
(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
(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-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137211147) is N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The canonical SMILES for N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is FC(F)(F)c1ccc(/N=C2/CC3(CN4CCC3CC4)ON2)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is DGPCYVWJRQZOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O/c17-13-7-11(1-2-12(13)16(18,19)20)21-14-8-15(24-22-14)9-23-5-3-10(15)4-6-23/h1-2,7,10H,3-6,8-9H2,(H,21,22).
What are the key properties of N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine has a molecular weight of 359.78 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 137211147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).