tert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate

C16H24FN3O2 — CID 166594840

IUPACtert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate
SMILESCN(c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-9-11-20(12-10-19)18(4)14-7-5-13(17)6-8-14/h5-8H,9-12H2,1-4H3
InChIKeyJIEFFKBXDOBPBV-UHFFFAOYSA-N
MW309.38 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate

tert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate (PubChem CID 166594840) has the molecular formula C16H24FN3O2 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate
PubChem CID166594840
Molecular FormulaC16H24FN3O2
Molecular Weight309.38 g/mol
Exact Mass309.19
IUPAC Nametert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate
SMILESCN(c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-9-11-20(12-10-19)18(4)14-7-5-13(17)6-8-14/h5-8H,9-12H2,1-4H3
InChIKeyJIEFFKBXDOBPBV-UHFFFAOYSA-N
XLogP2.73
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate (CID 166594840) is tert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate is CN(c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate?
The InChIKey is JIEFFKBXDOBPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-9-11-20(12-10-19)18(4)14-7-5-13(17)6-8-14/h5-8H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate?
tert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluoro-N-methylanilino)piperazine-1-carboxylate is sourced from PubChem (CID 166594840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).