2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone

C15H20ClFN2O2 — CID 170962152

IUPAC2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)CCl)CC1
InChIInChI=1S/C15H20ClFN2O2/c1-2-21-14-5-3-4-13(17)12(14)11-18-6-8-19(9-7-18)15(20)10-16/h3-5H,2,6-11H2,1H3
InChIKeyVKKQOCYMTWKBGW-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.11
Rot. Bonds5

About 2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone

2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 170962152) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID170962152
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)CCl)CC1
InChIInChI=1S/C15H20ClFN2O2/c1-2-21-14-5-3-4-13(17)12(14)11-18-6-8-19(9-7-18)15(20)10-16/h3-5H,2,6-11H2,1H3
InChIKeyVKKQOCYMTWKBGW-UHFFFAOYSA-N
XLogP2.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110613299
1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 756967
2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 174208332
(2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 176882305
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone
CID 174213041
1-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazin-1-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 170962162
2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 174206791
1-[4-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperazin-1-yl]-2-hydroxyethanone
CID 131963379
(2R)-2-amino-2-[1-[2-[5-chloro-2-(2-methylphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 176882422
(2R)-2-amino-2-[1-[2-[2-(4-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 176882472
(2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide
CID 174212255

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 170962152) is 2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is CCOc1cccc(F)c1CN1CCN(C(=O)CCl)CC1.
What is the InChIKey of 2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is VKKQOCYMTWKBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-2-21-14-5-3-4-13(17)12(14)11-18-6-8-19(9-7-18)15(20)10-16/h3-5H,2,6-11H2,1H3.
What are the key properties of 2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 314.79 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 170962152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).