4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline

C12H15F3N2O — CID 164559330

IUPAC4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCOC1CN(Cc2ccc(N)cc2C(F)(F)F)C1
InChIInChI=1S/C12H15F3N2O/c1-18-10-6-17(7-10)5-8-2-3-9(16)4-11(8)12(13,14)15/h2-4,10H,5-7,16H2,1H3
InChIKeyUFAHIMORFDGARO-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.12
Rot. Bonds3

About 4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline

4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 164559330) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID164559330
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCOC1CN(Cc2ccc(N)cc2C(F)(F)F)C1
InChIInChI=1S/C12H15F3N2O/c1-18-10-6-17(7-10)5-8-2-3-9(16)4-11(8)12(13,14)15/h2-4,10H,5-7,16H2,1H3
InChIKeyUFAHIMORFDGARO-UHFFFAOYSA-N
XLogP2.12
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline (CID 164559330) is 4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline is COC1CN(Cc2ccc(N)cc2C(F)(F)F)C1.
What is the InChIKey of 4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is UFAHIMORFDGARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-18-10-6-17(7-10)5-8-2-3-9(16)4-11(8)12(13,14)15/h2-4,10H,5-7,16H2,1H3.
What are the key properties of 4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline?
4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 260.26 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyazetidin-1-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 164559330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).