1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone

C15H20ClFN2O2 — CID 114452598

IUPAC1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(NCc2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C15H20ClFN2O2/c1-21-10-15(20)19-4-2-14(3-5-19)18-9-11-6-12(16)8-13(17)7-11/h6-8,14,18H,2-5,9-10H2,1H3
InChIKeyMDMMACKJJQXRJE-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.21
Rot. Bonds5

About 1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone

1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone (PubChem CID 114452598) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone
PubChem CID114452598
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(NCc2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C15H20ClFN2O2/c1-21-10-15(20)19-4-2-14(3-5-19)18-9-11-6-12(16)8-13(17)7-11/h6-8,14,18H,2-5,9-10H2,1H3
InChIKeyMDMMACKJJQXRJE-UHFFFAOYSA-N
XLogP2.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 43747533
2-methoxy-1-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43747536
1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine
CID 114452693
1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 102833978
cyclopropyl-[4-[(3,5-dichlorophenyl)methylamino]piperidin-1-yl]methanone
CID 60789546
CID 140622429
CID 140622429
1-[4-[(5-ethylthiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 62346804
N-[(3-chloro-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 114452769
1-[4-(2,2-dimethylpropylamino)piperidin-1-yl]-2-methoxyethanone
CID 61325359
1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 43791424
2-methoxy-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]ethanone
CID 43747569
2-bromo-N-[1-(2-methoxyacetyl)piperidin-4-yl]acetamide
CID 63681407

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone (CID 114452598) is 1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(NCc2cc(F)cc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is MDMMACKJJQXRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-21-10-15(20)19-4-2-14(3-5-19)18-9-11-6-12(16)8-13(17)7-11/h6-8,14,18H,2-5,9-10H2,1H3.
What are the key properties of 1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone?
1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 314.79 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 114452598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).