tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate

C15H19F2N3O4 — CID 21462602

IUPACtert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(F)cc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C15H19F2N3O4/c1-15(2,3)24-14(21)19-6-4-18(5-7-19)13-11(16)8-10(20(22)23)9-12(13)17/h8-9H,4-7H2,1-3H3
InChIKeyQSVYZDCJRCZHFY-UHFFFAOYSA-N
MW343.33 g/mol
LogP2.93
Rot. Bonds2

About tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate

tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate (PubChem CID 21462602) has the molecular formula C15H19F2N3O4 and a molecular weight of 343.33 g/mol. Its IUPAC name is tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
PubChem CID21462602
Molecular FormulaC15H19F2N3O4
Molecular Weight343.33 g/mol
Exact Mass343.13
IUPAC Nametert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(F)cc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C15H19F2N3O4/c1-15(2,3)24-14(21)19-6-4-18(5-7-19)13-11(16)8-10(20(22)23)9-12(13)17/h8-9H,4-7H2,1-3H3
InChIKeyQSVYZDCJRCZHFY-UHFFFAOYSA-N
XLogP2.93
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 178116417
tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate
CID 140787571
1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 540566
tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate
CID 118648230
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
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-(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-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate
CID 170749381
tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 166472130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate (CID 21462602) is tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(F)cc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is QSVYZDCJRCZHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O4/c1-15(2,3)24-14(21)19-6-4-18(5-7-19)13-11(16)8-10(20(22)23)9-12(13)17/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate?
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 343.33 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 21462602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).