1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone

C13H16F2N2O — CID 756967

IUPAC1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2c(F)cccc2F)CC1
InChIInChI=1S/C13H16F2N2O/c1-10(18)17-7-5-16(6-8-17)9-11-12(14)3-2-4-13(11)15/h2-4H,5-9H2,1H3
InChIKeyDPDRJHDTRMSIGJ-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.63
Rot. Bonds2

About 1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone

1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 756967) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID756967
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2c(F)cccc2F)CC1
InChIInChI=1S/C13H16F2N2O/c1-10(18)17-7-5-16(6-8-17)9-11-12(14)3-2-4-13(11)15/h2-4H,5-9H2,1H3
InChIKeyDPDRJHDTRMSIGJ-UHFFFAOYSA-N
XLogP1.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone
CID 79516677
1-[(2,6-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
CID 42383329
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 114930227
2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 170962152
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide
CID 114930224
N-[1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 46047958
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone (CID 756967) is 1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2c(F)cccc2F)CC1.
What is the InChIKey of 1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is DPDRJHDTRMSIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-10(18)17-7-5-16(6-8-17)9-11-12(14)3-2-4-13(11)15/h2-4H,5-9H2,1H3.
What are the key properties of 1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone?
1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 254.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 756967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).