tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene

C30H41F3N6O8 — CID 162059221

IUPACtert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)N1CCNCC1.O=[N+]([O-])c1cc(F)ccc1F
InChIInChI=1S/C15H20FN3O4.C9H18N2O2.C6H3F2NO2/c1-15(2,3)23-14(20)18-8-6-17(7-9-18)12-5-4-11(16)10-13(12)19(21)22;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-4-1-2-5(8)6(3-4)9(10)11/h4-5,10H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-3H
InChIKeyYZPHBXIAXBUBNF-UHFFFAOYSA-N
MW670.69 g/mol
LogP5.49
Rot. Bonds3

About tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene

tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene (PubChem CID 162059221) has the molecular formula C30H41F3N6O8 and a molecular weight of 670.69 g/mol. Its IUPAC name is tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene.

Molecular Properties

Compound Nametert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene
PubChem CID162059221
Molecular FormulaC30H41F3N6O8
Molecular Weight670.69 g/mol
Exact Mass670.29
IUPAC Nametert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)N1CCNCC1.O=[N+]([O-])c1cc(F)ccc1F
InChIInChI=1S/C15H20FN3O4.C9H18N2O2.C6H3F2NO2/c1-15(2,3)23-14(20)18-8-6-17(7-9-18)12-5-4-11(16)10-13(12)19(21)22;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-4-1-2-5(8)6(3-4)9(10)11/h4-5,10H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-3H
InChIKeyYZPHBXIAXBUBNF-UHFFFAOYSA-N
XLogP5.49
TPSA160.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.69
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 159833793
tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
CID 161252415
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
(2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810648
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 4-(4-amino-3-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(3-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2,4-difluoro-1-nitrobenzene
CID 159928481
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate
CID 113229626
1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine
CID 158807698
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene?
The IUPAC name of tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene (CID 162059221) is tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene.
What is the SMILES notation for tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene?
The canonical SMILES for tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene is CC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)N1CCNCC1.O=[N+]([O-])c1cc(F)ccc1F.
What is the InChIKey of tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene?
The InChIKey is YZPHBXIAXBUBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O4.C9H18N2O2.C6H3F2NO2/c1-15(2,3)23-14(20)18-8-6-17(7-9-18)12-5-4-11(16)10-13(12)19(21)22;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-4-1-2-5(8)6(3-4)9(10)11/h4-5,10H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-3H.
What are the key properties of tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene?
tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene has a molecular weight of 670.69 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene is sourced from PubChem (CID 162059221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).