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

C14H17ClFN3O2 — CID 109017865

IUPAC4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CCNc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H17ClFN3O2/c15-12-9-11(1-2-13(12)16)17-4-3-14(21)19-7-5-18(10-20)6-8-19/h1-2,9-10,17H,3-8H2
InChIKeyKPBRTCDXZMMSLA-UHFFFAOYSA-N
MW313.76 g/mol
LogP1.58
Rot. Bonds5

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

4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde (PubChem CID 109017865) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
PubChem CID109017865
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC Name4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CCNc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H17ClFN3O2/c15-12-9-11(1-2-13(12)16)17-4-3-14(21)19-7-5-18(10-20)6-8-19/h1-2,9-10,17H,3-8H2
InChIKeyKPBRTCDXZMMSLA-UHFFFAOYSA-N
XLogP1.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 51.58
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-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017841
3-(3-chloro-4-fluoroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027256
4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017904
4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017850
4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017909
4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde
CID 108995977
3-(3,4-dichloroanilino)-1-piperidin-1-ylpropan-1-one
CID 109013913
4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017872
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835
3-(3,4-dichloroanilino)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017604
2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995634

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde (CID 109017865) is 4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)CCNc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde?
The InChIKey is KPBRTCDXZMMSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c15-12-9-11(1-2-13(12)16)17-4-3-14(21)19-7-5-18(10-20)6-8-19/h1-2,9-10,17H,3-8H2.
What are the key properties of 4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde?
4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde has a molecular weight of 313.76 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109017865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).