tert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate

C16H26F2N2O3 — CID 143777488

IUPACtert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCC(F)(F)CC2)CC1
InChIInChI=1S/C16H26F2N2O3/c1-15(2,3)23-14(22)20-10-8-19(9-11-20)13(21)12-4-6-16(17,18)7-5-12/h12H,4-11H2,1-3H3
InChIKeyCWDCFHGBEBAFMR-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.89
Rot. Bonds1

About tert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate

tert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate (PubChem CID 143777488) has the molecular formula C16H26F2N2O3 and a molecular weight of 332.39 g/mol. Its IUPAC name is tert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate
PubChem CID143777488
Molecular FormulaC16H26F2N2O3
Molecular Weight332.39 g/mol
Exact Mass332.19
IUPAC Nametert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCC(F)(F)CC2)CC1
InChIInChI=1S/C16H26F2N2O3/c1-15(2,3)23-14(22)20-10-8-19(9-11-20)13(21)12-4-6-16(17,18)7-5-12/h12H,4-11H2,1-3H3
InChIKeyCWDCFHGBEBAFMR-UHFFFAOYSA-N
XLogP2.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate 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 tert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate (CID 143777488) is tert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2CCC(F)(F)CC2)CC1.
What is the InChIKey of tert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate?
The InChIKey is CWDCFHGBEBAFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N2O3/c1-15(2,3)23-14(22)20-10-8-19(9-11-20)13(21)12-4-6-16(17,18)7-5-12/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate?
tert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate has a molecular weight of 332.39 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 143777488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).