3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline

C13H17F3N2 — CID 112647964

IUPAC3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline
SMILESCc1cc(N)cc(N2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C13H17F3N2/c1-9-6-11(17)8-12(7-9)18-4-2-10(3-5-18)13(14,15)16/h6-8,10H,2-5,17H2,1H3
InChIKeyXKXBJHOBJMPTJZ-UHFFFAOYSA-N
MW258.29 g/mol
LogP3.36
Rot. Bonds1

About 3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline

3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline (PubChem CID 112647964) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline
PubChem CID112647964
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline
SMILESCc1cc(N)cc(N2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C13H17F3N2/c1-9-6-11(17)8-12(7-9)18-4-2-10(3-5-18)13(14,15)16/h6-8,10H,2-5,17H2,1H3
InChIKeyXKXBJHOBJMPTJZ-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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 3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The IUPAC name of 3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline (CID 112647964) is 3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The canonical SMILES for 3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline is Cc1cc(N)cc(N2CCC(C(F)(F)F)CC2)c1.
What is the InChIKey of 3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The InChIKey is XKXBJHOBJMPTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-9-6-11(17)8-12(7-9)18-4-2-10(3-5-18)13(14,15)16/h6-8,10H,2-5,17H2,1H3.
What are the key properties of 3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline?
3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline has a molecular weight of 258.29 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 112647964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).