1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone

C14H18ClFN2O2 — CID 170862105

IUPAC1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1c(F)cc(C(=O)CN2CCN(C)CC2)cc1Cl
InChIInChI=1S/C14H18ClFN2O2/c1-17-3-5-18(6-4-17)9-13(19)10-7-11(15)14(20-2)12(16)8-10/h7-8H,3-6,9H2,1-2H3
InChIKeyJKXJZMZCTPNZCE-UHFFFAOYSA-N
MW300.76 g/mol
LogP1.92
Rot. Bonds4

About 1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone

1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 170862105) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID170862105
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1c(F)cc(C(=O)CN2CCN(C)CC2)cc1Cl
InChIInChI=1S/C14H18ClFN2O2/c1-17-3-5-18(6-4-17)9-13(19)10-7-11(15)14(20-2)12(16)8-10/h7-8H,3-6,9H2,1-2H3
InChIKeyJKXJZMZCTPNZCE-UHFFFAOYSA-N
XLogP1.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone
CID 170861659
2-(4-methylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 13306108
1-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861605
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-(5-methoxy-3-pyridinyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861337
1-(2-methoxy-3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193340
1-(3-fluoro-4-methoxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 62023135
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
1-(3-amino-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 82164279
1-(2-hydroxy-3,4,6-trimethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861684
2-chloro-1-(3-chloro-5-fluoro-2-methoxyphenyl)ethanone
CID 171007194
1-(3,5-difluoro-4-methoxyphenyl)propan-1-one
CID 2737020

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone (CID 170862105) is 1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone is COc1c(F)cc(C(=O)CN2CCN(C)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is JKXJZMZCTPNZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c1-17-3-5-18(6-4-17)9-13(19)10-7-11(15)14(20-2)12(16)8-10/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 300.76 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluoro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 170862105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).