4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde

C13H17FN2O — CID 63609216

IUPAC4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde
SMILESCC1CN(c2ccc(C=O)cc2F)CCN1C
InChIInChI=1S/C13H17FN2O/c1-10-8-16(6-5-15(10)2)13-4-3-11(9-17)7-12(13)14/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyUYDOQSXBEQTJGV-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.78
Rot. Bonds2

About 4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde

4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde (PubChem CID 63609216) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde
PubChem CID63609216
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde
SMILESCC1CN(c2ccc(C=O)cc2F)CCN1C
InChIInChI=1S/C13H17FN2O/c1-10-8-16(6-5-15(10)2)13-4-3-11(9-17)7-12(13)14/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyUYDOQSXBEQTJGV-UHFFFAOYSA-N
XLogP1.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde?
The IUPAC name of 4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde (CID 63609216) is 4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde.
What is the SMILES notation for 4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde?
The canonical SMILES for 4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde is CC1CN(c2ccc(C=O)cc2F)CCN1C.
What is the InChIKey of 4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde?
The InChIKey is UYDOQSXBEQTJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-10-8-16(6-5-15(10)2)13-4-3-11(9-17)7-12(13)14/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde?
4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde has a molecular weight of 236.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde is sourced from PubChem (CID 63609216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).