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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Related Compounds

N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide
CID 88903277
1-[3-[5-chloro-2-(1-phenylethoxy)phenoxy]azetidin-1-yl]-2,2,2-trifluoroethanone
CID 87365918
1-(3-cyclohexyloxyazetidin-1-yl)-2,2,2-trifluoroethanone
CID 167250974
2-amino-1-[3-[(4-chloro-2-fluorophenyl)methoxy]piperidin-1-yl]ethanone
CID 84755487
4-chloro-2-cyclobutyloxybenzoic acid
CID 63082704
(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate
CID 90701259
(2-amino-4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61170144
(2-amino-5-chlorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211689
4-chloro-2-cyclohexyloxybenzoic acid
CID 61379499
(3S)-1-(5-chloro-2-cyclopentyloxybenzoyl)piperidine-3-carboxylic acid
CID 99623082
(3-aminopiperidin-1-yl)-[5-chloro-2-(difluoromethoxy)phenyl]methanone
CID 119378235
(2,4-dichlorophenyl)-(3-pyridin-4-yloxypiperidin-1-yl)methanone
CID 122255743

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).