2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline

C12H15F3N2O — CID 150636929

IUPAC2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline
SMILESCN1CC[C@H]1COc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H15F3N2O/c1-17-5-4-9(17)7-18-11-3-2-8(6-10(11)16)12(13,14)15/h2-3,6,9H,4-5,7,16H2,1H3/t9-/m0/s1
InChIKeyIZBVCVJCSANYPF-VIFPVBQESA-N
MW260.26 g/mol
LogP2.37
Rot. Bonds3

About 2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline

2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline (PubChem CID 150636929) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline
PubChem CID150636929
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline
SMILESCN1CC[C@H]1COc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H15F3N2O/c1-17-5-4-9(17)7-18-11-3-2-8(6-10(11)16)12(13,14)15/h2-3,6,9H,4-5,7,16H2,1H3/t9-/m0/s1
InChIKeyIZBVCVJCSANYPF-VIFPVBQESA-N
XLogP2.37
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 ≤ 52.37
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 2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline (CID 150636929) is 2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline is CN1CC[C@H]1COc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline?
The InChIKey is IZBVCVJCSANYPF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-17-5-4-9(17)7-18-11-3-2-8(6-10(11)16)12(13,14)15/h2-3,6,9H,4-5,7,16H2,1H3/t9-/m0/s1.
What are the key properties of 2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline?
2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline has a molecular weight of 260.26 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 150636929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).