4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride

C13H22ClF3N2O — CID 119999728

IUPAC4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride
SMILESCl.O=C(CCC(F)(F)F)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C13H21F3N2O.ClH/c14-13(15,16)6-3-12(19)18-8-4-10(5-9-18)11-2-1-7-17-11;/h10-11,17H,1-9H2;1H
InChIKeyGUOJBUPQEPDSFG-UHFFFAOYSA-N
MW314.78 g/mol
LogP2.74
Rot. Bonds3

About 4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride

4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride (PubChem CID 119999728) has the molecular formula C13H22ClF3N2O and a molecular weight of 314.78 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride
PubChem CID119999728
Molecular FormulaC13H22ClF3N2O
Molecular Weight314.78 g/mol
Exact Mass314.14
IUPAC Name4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride
SMILESCl.O=C(CCC(F)(F)F)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C13H21F3N2O.ClH/c14-13(15,16)6-3-12(19)18-8-4-10(5-9-18)11-2-1-7-17-11;/h10-11,17H,1-9H2;1H
InChIKeyGUOJBUPQEPDSFG-UHFFFAOYSA-N
XLogP2.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride 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-(4-pyrrolidin-2-ylpiperidin-1-yl)pent-4-en-1-one
CID 63259498
1-(4-pyrrolidin-2-ylpiperidin-1-yl)hexan-1-one
CID 63259335
2-methoxy-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999699
2-ethoxy-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999570
2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999486
2-(2,6-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999492
4,4,4-trifluoro-1-[4-(2-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 121200615
2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid
CID 167829172
(4-pyrrolidin-2-ylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119999686
cyclopentyl-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259153
3-pyridin-2-yl-1-(4-pyrrolidin-2-ylpiperidin-1-yl)propan-1-one
CID 114289968
2-methyl-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119999275

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride (CID 119999728) is 4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride is Cl.O=C(CCC(F)(F)F)N1CCC(C2CCCN2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride?
The InChIKey is GUOJBUPQEPDSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O.ClH/c14-13(15,16)6-3-12(19)18-8-4-10(5-9-18)11-2-1-7-17-11;/h10-11,17H,1-9H2;1H.
What are the key properties of 4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride?
4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride has a molecular weight of 314.78 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119999728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).