4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde

C8H13F3N2O — CID 145287011

IUPAC4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde
SMILESCC(N1CCN(C=O)CC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-7(8(9,10)11)13-4-2-12(6-14)3-5-13/h6-7H,2-5H2,1H3
InChIKeyHJQIGRQHFABVOP-UHFFFAOYSA-N
MW210.20 g/mol
LogP0.71
Rot. Bonds2

About 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde

4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde (PubChem CID 145287011) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde
PubChem CID145287011
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde
SMILESCC(N1CCN(C=O)CC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-7(8(9,10)11)13-4-2-12(6-14)3-5-13/h6-7H,2-5H2,1H3
InChIKeyHJQIGRQHFABVOP-UHFFFAOYSA-N
XLogP0.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde (CID 145287011) is 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde is CC(N1CCN(C=O)CC1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde?
The InChIKey is HJQIGRQHFABVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-7(8(9,10)11)13-4-2-12(6-14)3-5-13/h6-7H,2-5H2,1H3.
What are the key properties of 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde?
4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde has a molecular weight of 210.20 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbaldehyde is sourced from PubChem (CID 145287011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).