tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile

C28H33F5N6O2 — CID 159713722

IUPACtert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile
SMILESCC(C)(C)OC(=O)N1CCNCC1.CN1CCN(c2c(F)ccc(F)c2C#N)CC1.N#Cc1c(F)ccc(F)c1F
InChIInChI=1S/C12H13F2N3.C9H18N2O2.C7H2F3N/c1-16-4-6-17(7-5-16)12-9(8-15)10(13)2-3-11(12)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-5-1-2-6(9)7(10)4(5)3-11/h2-3H,4-7H2,1H3;10H,4-7H2,1-3H3;1-2H
InChIKeyMZDWWBSDWKZYIA-UHFFFAOYSA-N
MW580.60 g/mol
LogP4.39
Rot. Bonds1

About tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile

tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile (PubChem CID 159713722) has the molecular formula C28H33F5N6O2 and a molecular weight of 580.60 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile
PubChem CID159713722
Molecular FormulaC28H33F5N6O2
Molecular Weight580.60 g/mol
Exact Mass580.26
IUPAC Nametert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile
SMILESCC(C)(C)OC(=O)N1CCNCC1.CN1CCN(c2c(F)ccc(F)c2C#N)CC1.N#Cc1c(F)ccc(F)c1F
InChIInChI=1S/C12H13F2N3.C9H18N2O2.C7H2F3N/c1-16-4-6-17(7-5-16)12-9(8-15)10(13)2-3-11(12)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-5-1-2-6(9)7(10)4(5)3-11/h2-3H,4-7H2,1H3;10H,4-7H2,1-3H3;1-2H
InChIKeyMZDWWBSDWKZYIA-UHFFFAOYSA-N
XLogP4.39
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile?
The IUPAC name of tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile (CID 159713722) is tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile is CC(C)(C)OC(=O)N1CCNCC1.CN1CCN(c2c(F)ccc(F)c2C#N)CC1.N#Cc1c(F)ccc(F)c1F.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile?
The InChIKey is MZDWWBSDWKZYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3.C9H18N2O2.C7H2F3N/c1-16-4-6-17(7-5-16)12-9(8-15)10(13)2-3-11(12)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-5-1-2-6(9)7(10)4(5)3-11/h2-3H,4-7H2,1H3;10H,4-7H2,1-3H3;1-2H.
What are the key properties of tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile?
tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile has a molecular weight of 580.60 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile is sourced from PubChem (CID 159713722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).