2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde

C13H15FN2O2 — CID 43312919

IUPAC2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
SMILESCC(=O)N1CCN(c2ccc(F)cc2C=O)CC1
InChIInChI=1S/C13H15FN2O2/c1-10(18)15-4-6-16(7-5-15)13-3-2-12(14)8-11(13)9-17/h2-3,8-9H,4-7H2,1H3
InChIKeyFXLANBKPWCIVMW-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.31
Rot. Bonds2

About 2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde

2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde (PubChem CID 43312919) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
PubChem CID43312919
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
SMILESCC(=O)N1CCN(c2ccc(F)cc2C=O)CC1
InChIInChI=1S/C13H15FN2O2/c1-10(18)15-4-6-16(7-5-15)13-3-2-12(14)8-11(13)9-17/h2-3,8-9H,4-7H2,1H3
InChIKeyFXLANBKPWCIVMW-UHFFFAOYSA-N
XLogP1.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde
CID 43585389
2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 61433274
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
1-(4-fluoro-2-formylphenyl)piperidine-4-carboxamide
CID 43312913
1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone
CID 78940715
1-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 71307673
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde
CID 115560388
1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 159833793
1-[4-(2,4-difluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 138106003
2-(2,2-dimethylmorpholin-4-yl)-5-fluorobenzaldehyde
CID 43592967
3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid
CID 174212084

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde (CID 43312919) is 2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde is CC(=O)N1CCN(c2ccc(F)cc2C=O)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde?
The InChIKey is FXLANBKPWCIVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-10(18)15-4-6-16(7-5-15)13-3-2-12(14)8-11(13)9-17/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde?
2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde has a molecular weight of 250.27 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde is sourced from PubChem (CID 43312919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).