4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline

C13H17F3N2O — CID 51890159

IUPAC4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline
SMILESC[C@@H]1CN(c2ccc(N)cc2C(F)(F)F)C[C@H](C)O1
InChIInChI=1S/C13H17F3N2O/c1-8-6-18(7-9(2)19-8)12-4-3-10(17)5-11(12)13(14,15)16/h3-5,8-9H,6-7,17H2,1-2H3/t8-,9+
InChIKeyOQAJFFBDOUYWMS-DTORHVGOSA-N
MW274.29 g/mol
LogP2.90
Rot. Bonds1

About 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline

4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline (PubChem CID 51890159) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline
PubChem CID51890159
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline
SMILESC[C@@H]1CN(c2ccc(N)cc2C(F)(F)F)C[C@H](C)O1
InChIInChI=1S/C13H17F3N2O/c1-8-6-18(7-9(2)19-8)12-4-3-10(17)5-11(12)13(14,15)16/h3-5,8-9H,6-7,17H2,1-2H3/t8-,9+
InChIKeyOQAJFFBDOUYWMS-DTORHVGOSA-N
XLogP2.90
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline (CID 51890159) is 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline is C[C@@H]1CN(c2ccc(N)cc2C(F)(F)F)C[C@H](C)O1.
What is the InChIKey of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline?
The InChIKey is OQAJFFBDOUYWMS-DTORHVGOSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-8-6-18(7-9(2)19-8)12-4-3-10(17)5-11(12)13(14,15)16/h3-5,8-9H,6-7,17H2,1-2H3/t8-,9+.
What are the key properties of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline?
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline has a molecular weight of 274.29 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 51890159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).