tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine

C17H24F3N3O4 — CID 159053424

IUPACtert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCC(C)(C)OC=O.O=[N+]([O-])c1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N3O2.C5H10O2/c13-12(14,15)11-7-10(18(19)20)2-1-9(11)8-17-5-3-16-4-6-17;1-5(2,3)7-4-6/h1-2,7,16H,3-6,8H2;4H,1-3H3
InChIKeyJXOHMLJSSMVWLW-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine

tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 159053424) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Nametert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID159053424
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Nametert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCC(C)(C)OC=O.O=[N+]([O-])c1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N3O2.C5H10O2/c13-12(14,15)11-7-10(18(19)20)2-1-9(11)8-17-5-3-16-4-6-17;1-5(2,3)7-4-6/h1-2,7,16H,3-6,8H2;4H,1-3H3
InChIKeyJXOHMLJSSMVWLW-UHFFFAOYSA-N
XLogP2.98
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 165404148
1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 165404239
tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 174629991
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
CID 174586622
tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate
CID 174741770
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
6-nitro-3-(piperazin-1-ylmethyl)-1H-indole
CID 118993451
1-[[4,5-dimethoxy-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 117489558
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834329
tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate
CID 141381072
1-(2-tert-butyl-4-nitrophenyl)piperazine
CID 139271864

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine (CID 159053424) is tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine is CC(C)(C)OC=O.O=[N+]([O-])c1ccc(CN2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is JXOHMLJSSMVWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2.C5H10O2/c13-12(14,15)11-7-10(18(19)20)2-1-9(11)8-17-5-3-16-4-6-17;1-5(2,3)7-4-6/h1-2,7,16H,3-6,8H2;4H,1-3H3.
What are the key properties of tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine?
tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 391.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 159053424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).