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

C36H45F4N7O8 — CID 159928481

IUPACtert-butyl 4-(4-amino-3-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(3-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2,4-difluoro-1-nitrobenzene
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)c(F)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(F)c2)CC1.O=[N+]([O-])c1ccc(F)cc1F
InChIInChI=1S/C15H20FN3O4.C15H22FN3O2.C6H3F2NO2/c1-15(2,3)23-14(20)18-8-6-17(7-9-18)11-4-5-13(19(21)22)12(16)10-11;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-4-5-13(17)12(16)10-11;7-4-1-2-6(9(10)11)5(8)3-4/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9,17H2,1-3H3;1-3H
InChIKeyNZIHMOQWJXZRKE-UHFFFAOYSA-N
MW779.79 g/mol
LogP7.13
Rot. Bonds4

About 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

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 (PubChem CID 159928481) has the molecular formula C36H45F4N7O8 and a molecular weight of 779.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-3-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(3-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2,4-difluoro-1-nitrobenzene
PubChem CID159928481
Molecular FormulaC36H45F4N7O8
Molecular Weight779.79 g/mol
Exact Mass779.33
IUPAC Nametert-butyl 4-(4-amino-3-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(3-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2,4-difluoro-1-nitrobenzene
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)c(F)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(F)c2)CC1.O=[N+]([O-])c1ccc(F)cc1F
InChIInChI=1S/C15H20FN3O4.C15H22FN3O2.C6H3F2NO2/c1-15(2,3)23-14(20)18-8-6-17(7-9-18)11-4-5-13(19(21)22)12(16)10-11;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-4-5-13(17)12(16)10-11;7-4-1-2-6(9(10)11)5(8)3-4/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9,17H2,1-3H3;1-3H
InChIKeyNZIHMOQWJXZRKE-UHFFFAOYSA-N
XLogP7.13
TPSA177.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.79
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(c2ccc(N)c(F)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(F)c2)CC1.O=[N+]([O-])c1ccc(F)cc1F.
What is the InChIKey of 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?
The InChIKey is NZIHMOQWJXZRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O4.C15H22FN3O2.C6H3F2NO2/c1-15(2,3)23-14(20)18-8-6-17(7-9-18)11-4-5-13(19(21)22)12(16)10-11;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-4-5-13(17)12(16)10-11;7-4-1-2-6(9(10)11)5(8)3-4/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9,17H2,1-3H3;1-3H.
What are the key properties of 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?
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 has a molecular weight of 779.79 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159928481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).