1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone

C15H20F2N2O3 — CID 110898010

IUPAC1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(CC(O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C15H20F2N2O3/c1-22-10-15(21)19-6-4-18(5-7-19)9-14(20)12-3-2-11(16)8-13(12)17/h2-3,8,14,20H,4-7,9-10H2,1H3
InChIKeyBMCZXKTXIAGZDG-UHFFFAOYSA-N
MW314.33 g/mol
LogP0.79
Rot. Bonds5

About 1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone

1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 110898010) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone
PubChem CID110898010
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(CC(O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C15H20F2N2O3/c1-22-10-15(21)19-6-4-18(5-7-19)9-14(20)12-3-2-11(16)8-13(12)17/h2-3,8,14,20H,4-7,9-10H2,1H3
InChIKeyBMCZXKTXIAGZDG-UHFFFAOYSA-N
XLogP0.79
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate
CID 111916316
(1R)-1-(2,4-difluorophenyl)-2-[4-(2,6-difluorophenyl)piperazin-1-yl]ethanol
CID 166370843
1-[4-(2-hydroxybutyl)piperazin-1-yl]-2-methoxyethanone
CID 111105931
1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-methoxyethanone
CID 95606801
1-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methoxyethanone
CID 56802428
1-(2,4-difluorophenyl)-2-[4-(ethoxymethyl)piperidin-1-yl]ethanol
CID 111122492
1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
CID 84593093
1-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]propan-1-one
CID 110922561
1-(2,4-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanol
CID 110898547
ethyl 4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 110887601
(1R)-1-(2,4-difluorophenyl)-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanol
CID 95142745
4-[2-(2-fluorophenyl)-2-hydroxyethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110889743

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone (CID 110898010) is 1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(CC(O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is BMCZXKTXIAGZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-22-10-15(21)19-6-4-18(5-7-19)9-14(20)12-3-2-11(16)8-13(12)17/h2-3,8,14,20H,4-7,9-10H2,1H3.
What are the key properties of 1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone?
1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 314.33 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 110898010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).