benzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

C14H17F3N2O2 — CID 23069771

IUPACbenzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-18-6-8-19(9-7-18)13(20)21-10-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyRQODSSOKXSEIAQ-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.50
Rot. Bonds3

About benzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

benzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (PubChem CID 23069771) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is benzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
PubChem CID23069771
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Namebenzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-18-6-8-19(9-7-18)13(20)21-10-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyRQODSSOKXSEIAQ-UHFFFAOYSA-N
XLogP2.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (CID 23069771) is benzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of benzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The InChIKey is RQODSSOKXSEIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)11-18-6-8-19(9-7-18)13(20)21-10-12-4-2-1-3-5-12/h1-5H,6-11H2.
What are the key properties of benzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
benzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate has a molecular weight of 302.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is sourced from PubChem (CID 23069771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).