1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone

C21H32ClFN2O — CID 153338437

IUPAC1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCCC2CCCCC2)CC1.Fc1cccc(Cl)c1
InChIInChI=1S/C15H28N2O.C6H4ClF/c1-13(18)17-11-8-15(9-12-17)16-10-7-14-5-3-2-4-6-14;7-5-2-1-3-6(8)4-5/h14-16H,2-12H2,1H3;1-4H
InChIKeyIHBUDLHPDZKNID-UHFFFAOYSA-N
MW382.95 g/mol
LogP5.04
Rot. Bonds4

About 1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone

1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone (PubChem CID 153338437) has the molecular formula C21H32ClFN2O and a molecular weight of 382.95 g/mol. Its IUPAC name is 1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone
PubChem CID153338437
Molecular FormulaC21H32ClFN2O
Molecular Weight382.95 g/mol
Exact Mass382.22
IUPAC Name1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCCC2CCCCC2)CC1.Fc1cccc(Cl)c1
InChIInChI=1S/C15H28N2O.C6H4ClF/c1-13(18)17-11-8-15(9-12-17)16-10-7-14-5-3-2-4-6-14;7-5-2-1-3-6(8)4-5/h14-16H,2-12H2,1H3;1-4H
InChIKeyIHBUDLHPDZKNID-UHFFFAOYSA-N
XLogP5.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.95
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932
1-[4-[(5-fluoro-2-methylphenyl)methylamino]piperidin-1-yl]ethanone
CID 103943635
4-(2-cyclohexylethylamino)piperidine-1-carboxamide
CID 54931641
1-[4-[2-(2,4-dichlorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43222996
1-[4-[2-[4-(5-fluoro-3-methyl-2-pyridinyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone
CID 163995903
3-chloro-N-[3-(2-cyclopentylethylamino)-1-methylcyclobutyl]-5-fluorobenzamide
CID 169215368
1-[4-[(2,3-dichlorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224238
1-[4-[2-(3-methylphenyl)ethylamino]piperidin-1-yl]ethanone
CID 55062758
1-acetyl-N-[3-[(4-tert-butylcyclohexyl)amino]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 69183207
N-[2-(cycloheptylamino)ethyl]-2-(3-fluorophenyl)acetamide;hydrochloride
CID 119261120
5-chloro-N-(2-cyclohexylethyl)-2,3-dihydro-1H-inden-2-amine
CID 115348932
1-[4-[2-(oxolan-3-yl)ethylamino]piperidin-1-yl]ethanone
CID 113415221

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone?
The IUPAC name of 1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone (CID 153338437) is 1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone is CC(=O)N1CCC(NCCC2CCCCC2)CC1.Fc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone?
The InChIKey is IHBUDLHPDZKNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O.C6H4ClF/c1-13(18)17-11-8-15(9-12-17)16-10-7-14-5-3-2-4-6-14;7-5-2-1-3-6(8)4-5/h14-16H,2-12H2,1H3;1-4H.
What are the key properties of 1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone?
1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone has a molecular weight of 382.95 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 153338437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).