4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde

C15H19F3N2O — CID 79015786

IUPAC4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde
SMILESCC(C)N1CCN(c2ccc(C=O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19F3N2O/c1-11(2)19-5-7-20(8-6-19)13-4-3-12(10-21)14(9-13)15(16,17)18/h3-4,9-11H,5-8H2,1-2H3
InChIKeyKLVJNDSHKQFJSR-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.05
Rot. Bonds3

About 4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde

4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde (PubChem CID 79015786) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde
PubChem CID79015786
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde
SMILESCC(C)N1CCN(c2ccc(C=O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19F3N2O/c1-11(2)19-5-7-20(8-6-19)13-4-3-12(10-21)14(9-13)15(16,17)18/h3-4,9-11H,5-8H2,1-2H3
InChIKeyKLVJNDSHKQFJSR-UHFFFAOYSA-N
XLogP3.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.05
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-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde (CID 79015786) is 4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde is CC(C)N1CCN(c2ccc(C=O)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde?
The InChIKey is KLVJNDSHKQFJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-11(2)19-5-7-20(8-6-19)13-4-3-12(10-21)14(9-13)15(16,17)18/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde?
4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde has a molecular weight of 300.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 79015786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).