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

C13H21F3N2O3 — CID 169220361

IUPACtert-butyl 4-(4,4,4-trifluorobutanoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O3/c1-12(2,3)21-11(20)18-8-6-17(7-9-18)10(19)4-5-13(14,15)16/h4-9H2,1-3H3
InChIKeyRBPZRAQQBYIWDU-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.41
Rot. Bonds2

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

tert-butyl 4-(4,4,4-trifluorobutanoyl)piperazine-1-carboxylate (PubChem CID 169220361) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is tert-butyl 4-(4,4,4-trifluorobutanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4,4,4-trifluorobutanoyl)piperazine-1-carboxylate
PubChem CID169220361
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Nametert-butyl 4-(4,4,4-trifluorobutanoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O3/c1-12(2,3)21-11(20)18-8-6-17(7-9-18)10(19)4-5-13(14,15)16/h4-9H2,1-3H3
InChIKeyRBPZRAQQBYIWDU-UHFFFAOYSA-N
XLogP2.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(4,4,4-trifluorobutanoyl)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

Related Compounds

Tert-butyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 968936
Tert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate
CID 78357991
tert-Butyl 4-(3-oxobutanoyl)piperazine-1-carboxylate
CID 22028659
Tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 16748694
Tert-butyl 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carboxylate
CID 18752974
Tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 20294522
tert-butyl (2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carboxylate
CID 20610855
1-Tert-butoxycarbonyl-4-(4-fluoro-n-butyl)piperazine
CID 22281346
Tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 22507591
Tert-butyl 2-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 22507593
tert-Butyl 4-(3,3,3-trifluoropropyl)-1-piperazine-carboxylate
CID 22633053
Tert-butyl 4-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]piperazine-1-carboxylate
CID 53825785

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,4,4-trifluorobutanoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4,4,4-trifluorobutanoyl)piperazine-1-carboxylate (CID 169220361) is tert-butyl 4-(4,4,4-trifluorobutanoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4,4,4-trifluorobutanoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4,4,4-trifluorobutanoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(4,4,4-trifluorobutanoyl)piperazine-1-carboxylate?
The InChIKey is RBPZRAQQBYIWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-12(2,3)21-11(20)18-8-6-17(7-9-18)10(19)4-5-13(14,15)16/h4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4,4,4-trifluorobutanoyl)piperazine-1-carboxylate?
tert-butyl 4-(4,4,4-trifluorobutanoyl)piperazine-1-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,4,4-trifluorobutanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 169220361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).