benzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate

C15H19F3N2O2 — CID 178103477

IUPACbenzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate
SMILESCC(N1CCN(C(=O)OCc2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O2/c1-12(15(16,17)18)19-7-9-20(10-8-19)14(21)22-11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyZIHOKFXJBSQKTA-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.89
Rot. Bonds3

About benzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate

benzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate (PubChem CID 178103477) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is benzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate
PubChem CID178103477
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Namebenzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate
SMILESCC(N1CCN(C(=O)OCc2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O2/c1-12(15(16,17)18)19-7-9-20(10-8-19)14(21)22-11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyZIHOKFXJBSQKTA-UHFFFAOYSA-N
XLogP2.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate (CID 178103477) is benzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate is CC(N1CCN(C(=O)OCc2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of benzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate?
The InChIKey is ZIHOKFXJBSQKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-12(15(16,17)18)19-7-9-20(10-8-19)14(21)22-11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3.
What are the key properties of benzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate?
benzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate has a molecular weight of 316.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 178103477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).