2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid

C14H19F3N2O2 — CID 68500948

IUPAC2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid
SMILESCC1CCN(c2ccccc2N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2.C2HF3O2/c1-10-6-8-14(9-7-10)12-5-3-2-4-11(12)13;3-2(4,5)1(6)7/h2-5,10H,6-9,13H2,1H3;(H,6,7)
InChIKeySZIDJOQEWLMBBZ-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.14
Rot. Bonds1

About 2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid

2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid (PubChem CID 68500948) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid
PubChem CID68500948
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid
SMILESCC1CCN(c2ccccc2N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2.C2HF3O2/c1-10-6-8-14(9-7-10)12-5-3-2-4-11(12)13;3-2(4,5)1(6)7/h2-5,10H,6-9,13H2,1H3;(H,6,7)
InChIKeySZIDJOQEWLMBBZ-UHFFFAOYSA-N
XLogP3.14
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
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-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid (CID 68500948) is 2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid is CC1CCN(c2ccccc2N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid?
The InChIKey is SZIDJOQEWLMBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2.C2HF3O2/c1-10-6-8-14(9-7-10)12-5-3-2-4-11(12)13;3-2(4,5)1(6)7/h2-5,10H,6-9,13H2,1H3;(H,6,7).
What are the key properties of 2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid?
2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid has a molecular weight of 304.31 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68500948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).