4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline

C13H17F3N2 — CID 30048695

IUPAC4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline
SMILESC[C@H]1CCCCN1c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2/c1-9-4-2-3-7-18(9)10-5-6-12(17)11(8-10)13(14,15)16/h5-6,8-9H,2-4,7,17H2,1H3/t9-/m0/s1
InChIKeyRUEYGLVJKXXCIO-VIFPVBQESA-N
MW258.29 g/mol
LogP3.67
Rot. Bonds1

About 4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline

4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline (PubChem CID 30048695) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline
PubChem CID30048695
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline
SMILESC[C@H]1CCCCN1c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2/c1-9-4-2-3-7-18(9)10-5-6-12(17)11(8-10)13(14,15)16/h5-6,8-9H,2-4,7,17H2,1H3/t9-/m0/s1
InChIKeyRUEYGLVJKXXCIO-VIFPVBQESA-N
XLogP3.67
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline (CID 30048695) is 4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline is C[C@H]1CCCCN1c1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline?
The InChIKey is RUEYGLVJKXXCIO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17F3N2/c1-9-4-2-3-7-18(9)10-5-6-12(17)11(8-10)13(14,15)16/h5-6,8-9H,2-4,7,17H2,1H3/t9-/m0/s1.
What are the key properties of 4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline?
4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline has a molecular weight of 258.29 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 30048695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).