[4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate

C17H23F3N2O2 — CID 174658520

IUPAC[4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2cc(C(F)(F)F)ccc2N)CC1
InChIInChI=1S/C17H23F3N2O2/c1-16(2,3)15(23)24-22-8-6-11(7-9-22)13-10-12(17(18,19)20)4-5-14(13)21/h4-5,10-11H,6-9,21H2,1-3H3
InChIKeyZVSWIFYCBFBXCP-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.97
Rot. Bonds2

About [4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174658520) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is [4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174658520
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name[4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2cc(C(F)(F)F)ccc2N)CC1
InChIInChI=1S/C17H23F3N2O2/c1-16(2,3)15(23)24-22-8-6-11(7-9-22)13-10-12(17(18,19)20)4-5-14(13)21/h4-5,10-11H,6-9,21H2,1-3H3
InChIKeyZVSWIFYCBFBXCP-UHFFFAOYSA-N
XLogP3.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174658520) is [4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(c2cc(C(F)(F)F)ccc2N)CC1.
What is the InChIKey of [4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ZVSWIFYCBFBXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-16(2,3)15(23)24-22-8-6-11(7-9-22)13-10-12(17(18,19)20)4-5-14(13)21/h4-5,10-11H,6-9,21H2,1-3H3.
What are the key properties of [4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 344.38 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-5-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174658520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).