5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde

C14H19FN2O — CID 43585389

IUPAC5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde
SMILESCC(C)N1CCN(c2ccc(F)cc2C=O)CC1
InChIInChI=1S/C14H19FN2O/c1-11(2)16-5-7-17(8-6-16)14-4-3-13(15)9-12(14)10-18/h3-4,9-11H,5-8H2,1-2H3
InChIKeyZQDNWMBJYIUVGE-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.17
Rot. Bonds3

About 5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde

5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde (PubChem CID 43585389) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde
PubChem CID43585389
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde
SMILESCC(C)N1CCN(c2ccc(F)cc2C=O)CC1
InChIInChI=1S/C14H19FN2O/c1-11(2)16-5-7-17(8-6-16)14-4-3-13(15)9-12(14)10-18/h3-4,9-11H,5-8H2,1-2H3
InChIKeyZQDNWMBJYIUVGE-UHFFFAOYSA-N
XLogP2.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.17
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 5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde (CID 43585389) is 5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde is CC(C)N1CCN(c2ccc(F)cc2C=O)CC1.
What is the InChIKey of 5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde?
The InChIKey is ZQDNWMBJYIUVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-11(2)16-5-7-17(8-6-16)14-4-3-13(15)9-12(14)10-18/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde?
5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde has a molecular weight of 250.32 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 43585389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).