3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline

C13H17F3N2O — CID 124634393

IUPAC3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline
SMILESC[C@H]1CN(c2cc(N)cc(C(F)(F)F)c2)C[C@H](C)O1
InChIInChI=1S/C13H17F3N2O/c1-8-6-18(7-9(2)19-8)12-4-10(13(14,15)16)3-11(17)5-12/h3-5,8-9H,6-7,17H2,1-2H3/t8-,9-/m0/s1
InChIKeyXWUWAIZAGVBMJP-IUCAKERBSA-N
MW274.29 g/mol
LogP2.90
Rot. Bonds1

About 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline

3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline (PubChem CID 124634393) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline
PubChem CID124634393
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline
SMILESC[C@H]1CN(c2cc(N)cc(C(F)(F)F)c2)C[C@H](C)O1
InChIInChI=1S/C13H17F3N2O/c1-8-6-18(7-9(2)19-8)12-4-10(13(14,15)16)3-11(17)5-12/h3-5,8-9H,6-7,17H2,1-2H3/t8-,9-/m0/s1
InChIKeyXWUWAIZAGVBMJP-IUCAKERBSA-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline
CID 124634394
3-(2,5-dimethyl-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)aniline
CID 118231317
2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]morpholine
CID 171714626
3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline
CID 80764863
3-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 82022182
2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)benzaldehyde
CID 18455608
6-(2,6-dimethylmorpholin-4-yl)-N-methyl-4-(trifluoromethyl)pyridin-2-amine
CID 102717181
(2S,6R)-2,6-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine
CID 155974206
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylaniline
CID 94894664
ethane;1-[3-hydroxy-5-(trifluoromethyl)phenyl]azetidin-3-ol
CID 144912703
(2R,5R)-2-[3,5-bis(trifluoromethyl)phenyl]-5-methyloxolane
CID 102340222
3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline
CID 82995990

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline (CID 124634393) is 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline is C[C@H]1CN(c2cc(N)cc(C(F)(F)F)c2)C[C@H](C)O1.
What is the InChIKey of 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline?
The InChIKey is XWUWAIZAGVBMJP-IUCAKERBSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-8-6-18(7-9(2)19-8)12-4-10(13(14,15)16)3-11(17)5-12/h3-5,8-9H,6-7,17H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline?
3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(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 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 124634393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).