1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C12H19ClF3NO2 — CID 106839016

IUPAC1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC(Cl)C1CCN(C(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H19ClF3NO2/c1-9(13)10-2-5-17(6-3-10)11(18)4-7-19-8-12(14,15)16/h9-10H,2-8H2,1H3
InChIKeyYEYQSUDOHSRJRL-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.82
Rot. Bonds5

About 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 106839016) has the molecular formula C12H19ClF3NO2 and a molecular weight of 301.74 g/mol. Its IUPAC name is 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID106839016
Molecular FormulaC12H19ClF3NO2
Molecular Weight301.74 g/mol
Exact Mass301.11
IUPAC Name1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC(Cl)C1CCN(C(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H19ClF3NO2/c1-9(13)10-2-5-17(6-3-10)11(18)4-7-19-8-12(14,15)16/h9-10H,2-8H2,1H3
InChIKeyYEYQSUDOHSRJRL-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63030408
1-(3-amino-3-propan-2-ylazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103212944
1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 114680112
1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103205473
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
CID 103975895
1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 129430447
1-[4-(1-aminoethyl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 119517505
ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate
CID 78991952
1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 106838871
3-(2-aminoethoxy)-1-(4-ethylpiperidin-1-yl)propan-1-one
CID 146558847
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 124677486
1-(3-ethoxypropanoyl)piperidine-4-carboxylic acid
CID 53211434

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 106839016) is 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is CC(Cl)C1CCN(C(=O)CCOCC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is YEYQSUDOHSRJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClF3NO2/c1-9(13)10-2-5-17(6-3-10)11(18)4-7-19-8-12(14,15)16/h9-10H,2-8H2,1H3.
What are the key properties of 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 301.74 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 106839016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).