3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde

C12H15FN2O — CID 28603585

IUPAC3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde
SMILESCN1CCN(c2ccc(C=O)cc2F)CC1
InChIInChI=1S/C12H15FN2O/c1-14-4-6-15(7-5-14)12-3-2-10(9-16)8-11(12)13/h2-3,8-9H,4-7H2,1H3
InChIKeyTZYOCMHJYISNCN-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.39
Rot. Bonds2

About 3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde

3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde (PubChem CID 28603585) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde
PubChem CID28603585
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde
SMILESCN1CCN(c2ccc(C=O)cc2F)CC1
InChIInChI=1S/C12H15FN2O/c1-14-4-6-15(7-5-14)12-3-2-10(9-16)8-11(12)13/h2-3,8-9H,4-7H2,1H3
InChIKeyTZYOCMHJYISNCN-UHFFFAOYSA-N
XLogP1.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.39
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 3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde (CID 28603585) is 3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde is CN1CCN(c2ccc(C=O)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde?
The InChIKey is TZYOCMHJYISNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-14-4-6-15(7-5-14)12-3-2-10(9-16)8-11(12)13/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde?
3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde has a molecular weight of 222.26 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 28603585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).