tert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

C18H26F3N3O2 — CID 3816361

IUPACtert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(CN)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H26F3N3O2/c1-17(2,3)26-16(25)24-10-8-23(9-11-24)15(12-22)13-4-6-14(7-5-13)18(19,20)21/h4-7,15H,8-12,22H2,1-3H3
InChIKeyHAMPKJFJUJORMC-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 3816361) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
PubChem CID3816361
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Nametert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(CN)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H26F3N3O2/c1-17(2,3)26-16(25)24-10-8-23(9-11-24)15(12-22)13-4-6-14(7-5-13)18(19,20)21/h4-7,15H,8-12,22H2,1-3H3
InChIKeyHAMPKJFJUJORMC-UHFFFAOYSA-N
XLogP3.26
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (CID 3816361) is tert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(CN)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is HAMPKJFJUJORMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-17(2,3)26-16(25)24-10-8-23(9-11-24)15(12-22)13-4-6-14(7-5-13)18(19,20)21/h4-7,15H,8-12,22H2,1-3H3.
What are the key properties of tert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 3816361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).