2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone

C16H21ClFNO — CID 102865090

IUPAC2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone
SMILESCCCC1(C(=O)Cc2cccc(Cl)c2F)CCCNC1
InChIInChI=1S/C16H21ClFNO/c1-2-7-16(8-4-9-19-11-16)14(20)10-12-5-3-6-13(17)15(12)18/h3,5-6,19H,2,4,7-11H2,1H3
InChIKeyAAQVXCGLXHSWIO-UHFFFAOYSA-N
MW297.80 g/mol
LogP3.76
Rot. Bonds5

About 2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone

2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone (PubChem CID 102865090) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone
PubChem CID102865090
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC Name2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone
SMILESCCCC1(C(=O)Cc2cccc(Cl)c2F)CCCNC1
InChIInChI=1S/C16H21ClFNO/c1-2-7-16(8-4-9-19-11-16)14(20)10-12-5-3-6-13(17)15(12)18/h3,5-6,19H,2,4,7-11H2,1H3
InChIKeyAAQVXCGLXHSWIO-UHFFFAOYSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-Dichlorophenyl)-1-piperidin-4-ylpropan-2-one;hydrochloride
CID 71727886
1-(3,4-Dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride
CID 71727888
1-(3,4-Dichlorophenyl)-1-piperidin-4-ylpentan-2-one;hydrochloride
CID 71727890
Ethanone, 1-(4-(3-chlorophenyl)-4-piperidinyl)-, hydrochloride
CID 41069
6-(3-Chlorophenyl)-2,2-dimethyl-4-piperidinone
CID 199012
1-Propanone, 1-(4-(3-chlorophenyl)-4-piperidinyl)-, hydrochloride
CID 204159
1-Butanone, 1-(4-(3-chlorophenyl)-4-piperidinyl)-, hydrochloride
CID 41071
Ethanone, 1-(4-(3-chlorophenyl)-1-(3-(1-piperidinyl)propyl)-4-piperidinyl)-, dihydrochloride
CID 43977
1-Butanone, 1-(4-(3-chlorophenyl)-1-(3-(1-piperidinyl)propyl)-4-piperidinyl)-, dihydrochloride
CID 43979
1-Pentanone, 1-(4-(3-chlorophenyl)-4-piperidinyl)-, hydrochloride
CID 3041621
1-[4-(3-Chlorophenyl)piperidin-4-yl]ethanone
CID 41070
1-[4-(3-Chlorophenyl)piperidin-4-yl]propan-1-one
CID 204160

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone (CID 102865090) is 2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone is CCCC1(C(=O)Cc2cccc(Cl)c2F)CCCNC1.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone?
The InChIKey is AAQVXCGLXHSWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c1-2-7-16(8-4-9-19-11-16)14(20)10-12-5-3-6-13(17)15(12)18/h3,5-6,19H,2,4,7-11H2,1H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone?
2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone has a molecular weight of 297.80 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-1-(3-propylpiperidin-3-yl)ethanone is sourced from PubChem (CID 102865090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).