tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile

C32H39F5N6O4 — CID 160863838

IUPACtert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile
SMILESCC(C)(C)OC(=O)N1CCN(c2c(F)ccc(F)c2C#N)CC1.CC(C)(C)OC(=O)N1CCNCC1.N#Cc1c(F)ccc(F)c1F
InChIInChI=1S/C16H19F2N3O2.C9H18N2O2.C7H2F3N/c1-16(2,3)23-15(22)21-8-6-20(7-9-21)14-11(10-19)12(17)4-5-13(14)18;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/h4-5H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-2H
InChIKeySKVOECBFHNXMHQ-UHFFFAOYSA-N
MW666.69 g/mol
LogP5.70
Rot. Bonds1

About tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile

tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile (PubChem CID 160863838) has the molecular formula C32H39F5N6O4 and a molecular weight of 666.69 g/mol. Its IUPAC name is tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile.

Molecular Properties

Compound Nametert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile
PubChem CID160863838
Molecular FormulaC32H39F5N6O4
Molecular Weight666.69 g/mol
Exact Mass666.30
IUPAC Nametert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile
SMILESCC(C)(C)OC(=O)N1CCN(c2c(F)ccc(F)c2C#N)CC1.CC(C)(C)OC(=O)N1CCNCC1.N#Cc1c(F)ccc(F)c1F
InChIInChI=1S/C16H19F2N3O2.C9H18N2O2.C7H2F3N/c1-16(2,3)23-15(22)21-8-6-20(7-9-21)14-11(10-19)12(17)4-5-13(14)18;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/h4-5H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-2H
InChIKeySKVOECBFHNXMHQ-UHFFFAOYSA-N
XLogP5.70
TPSA121.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.69
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile
CID 159713722
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate
CID 118209055
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
CID 161252415
tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene
CID 162059221
tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate
CID 163289272
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile?
The IUPAC name of tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile (CID 160863838) is tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile.
What is the SMILES notation for tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile?
The canonical SMILES for tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile is CC(C)(C)OC(=O)N1CCN(c2c(F)ccc(F)c2C#N)CC1.CC(C)(C)OC(=O)N1CCNCC1.N#Cc1c(F)ccc(F)c1F.
What is the InChIKey of tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile?
The InChIKey is SKVOECBFHNXMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2.C9H18N2O2.C7H2F3N/c1-16(2,3)23-15(22)21-8-6-20(7-9-21)14-11(10-19)12(17)4-5-13(14)18;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/h4-5H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-2H.
What are the key properties of tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile?
tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile has a molecular weight of 666.69 g/mol, XLogP of 5.70, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile is sourced from PubChem (CID 160863838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).