1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone

C13H14ClF3N2O2 — CID 76779368

IUPAC1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESNc1ccc(Cl)cc1OC1CCCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H14ClF3N2O2/c14-8-3-4-10(18)11(6-8)21-9-2-1-5-19(7-9)12(20)13(15,16)17/h3-4,6,9H,1-2,5,7,18H2
InChIKeyCAOWCUFYVLBJGQ-UHFFFAOYSA-N
MW322.71 g/mol
LogP2.85
Rot. Bonds2

About 1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone

1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 76779368) has the molecular formula C13H14ClF3N2O2 and a molecular weight of 322.71 g/mol. Its IUPAC name is 1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID76779368
Molecular FormulaC13H14ClF3N2O2
Molecular Weight322.71 g/mol
Exact Mass322.07
IUPAC Name1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESNc1ccc(Cl)cc1OC1CCCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H14ClF3N2O2/c14-8-3-4-10(18)11(6-8)21-9-2-1-5-19(7-9)12(20)13(15,16)17/h3-4,6,9H,1-2,5,7,18H2
InChIKeyCAOWCUFYVLBJGQ-UHFFFAOYSA-N
XLogP2.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone (CID 76779368) is 1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone is Nc1ccc(Cl)cc1OC1CCCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is CAOWCUFYVLBJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2/c14-8-3-4-10(18)11(6-8)21-9-2-1-5-19(7-9)12(20)13(15,16)17/h3-4,6,9H,1-2,5,7,18H2.
What are the key properties of 1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 322.71 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 76779368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).