4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde

C14H18FN3O2 — CID 109017904

IUPAC4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CCNc2cccc(F)c2)CC1
InChIInChI=1S/C14H18FN3O2/c15-12-2-1-3-13(10-12)16-5-4-14(20)18-8-6-17(11-19)7-9-18/h1-3,10-11,16H,4-9H2
InChIKeySYDIRSBOXXHRTH-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.93
Rot. Bonds5

About 4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde

4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde (PubChem CID 109017904) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
PubChem CID109017904
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CCNc2cccc(F)c2)CC1
InChIInChI=1S/C14H18FN3O2/c15-12-2-1-3-13(10-12)16-5-4-14(20)18-8-6-17(11-19)7-9-18/h1-3,10-11,16H,4-9H2
InChIKeySYDIRSBOXXHRTH-UHFFFAOYSA-N
XLogP0.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-chloroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017859
4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017872
4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017841
4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017865
3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030474
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
CID 109024492
4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017909
4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017850
4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde
CID 109017912
4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017916
1-(2,3-dihydroindol-1-yl)-3-(3-fluoroanilino)propan-1-one
CID 109034782
N-[3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]phenyl]acetamide
CID 109027276

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde (CID 109017904) is 4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)CCNc2cccc(F)c2)CC1.
What is the InChIKey of 4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde?
The InChIKey is SYDIRSBOXXHRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c15-12-2-1-3-13(10-12)16-5-4-14(20)18-8-6-17(11-19)7-9-18/h1-3,10-11,16H,4-9H2.
What are the key properties of 4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde?
4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde has a molecular weight of 279.31 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109017904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).