1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine

C18H24F3N3 — CID 68780309

IUPAC1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCN1CC(N2CC3C(CNCc4cccc(C(F)(F)F)c4)C3C2)C1
InChIInChI=1S/C18H24F3N3/c1-23-8-14(9-23)24-10-16-15(17(16)11-24)7-22-6-12-3-2-4-13(5-12)18(19,20)21/h2-5,14-17,22H,6-11H2,1H3
InChIKeyWSVRGWNBUFXPTB-UHFFFAOYSA-N
MW339.41 g/mol
LogP2.29
Rot. Bonds5

About 1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine

1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 68780309) has the molecular formula C18H24F3N3 and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID68780309
Molecular FormulaC18H24F3N3
Molecular Weight339.41 g/mol
Exact Mass339.19
IUPAC Name1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCN1CC(N2CC3C(CNCc4cccc(C(F)(F)F)c4)C3C2)C1
InChIInChI=1S/C18H24F3N3/c1-23-8-14(9-23)24-10-16-15(17(16)11-24)7-22-6-12-3-2-4-13(5-12)18(19,20)21/h2-5,14-17,22H,6-11H2,1H3
InChIKeyWSVRGWNBUFXPTB-UHFFFAOYSA-N
XLogP2.29
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(azetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 68784920
1-[3-(cyclopentylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 69471070
N-[[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethyl)benzamide
CID 68780307
1-(1,4-dimethylpiperazin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 63896516
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 61462002
N-[(1-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 19618959
N-[(3-methylimidazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 62998807
(2R)-1-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]aziridine
CID 10878939
4-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962314
1-(2-bicyclo[2.2.1]heptanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 63688120
1-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
CID 162542269
1-[3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 69470902

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine (CID 68780309) is 1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine is CN1CC(N2CC3C(CNCc4cccc(C(F)(F)F)c4)C3C2)C1.
What is the InChIKey of 1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is WSVRGWNBUFXPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3/c1-23-8-14(9-23)24-10-16-15(17(16)11-24)7-22-6-12-3-2-4-13(5-12)18(19,20)21/h2-5,14-17,22H,6-11H2,1H3.
What are the key properties of 1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine?
1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 339.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 68780309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).