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

C19H27F3N2O3 — CID 142725669

IUPACtert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H27F3N2O3/c1-18(2,3)27-17(25)24-10-8-23(9-11-24)12-13-26-14-15-4-6-16(7-5-15)19(20,21)22/h4-7H,8-14H2,1-3H3
InChIKeySQTAVOYZLTUIGT-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.77
Rot. Bonds5

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

tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate (PubChem CID 142725669) has the molecular formula C19H27F3N2O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate
PubChem CID142725669
Molecular FormulaC19H27F3N2O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Nametert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H27F3N2O3/c1-18(2,3)27-17(25)24-10-8-23(9-11-24)12-13-26-14-15-4-6-16(7-5-15)19(20,21)22/h4-7H,8-14H2,1-3H3
InChIKeySQTAVOYZLTUIGT-UHFFFAOYSA-N
XLogP3.77
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate (CID 142725669) is tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is SQTAVOYZLTUIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O3/c1-18(2,3)27-17(25)24-10-8-23(9-11-24)12-13-26-14-15-4-6-16(7-5-15)19(20,21)22/h4-7H,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 142725669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).