tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate

C17H23F3N4O4 — CID 141381072

IUPACtert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate
SMILES[2H]C([2H])(c1ccc([N+](=O)[O-])cc1C(F)(F)F)N1CCN(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H23F3N4O4/c1-16(2,3)28-15(25)21-23-8-6-22(7-9-23)11-12-4-5-13(24(26)27)10-14(12)17(18,19)20/h4-5,10H,6-9,11H2,1-3H3,(H,21,25)/i11D2
InChIKeyDJBTYZXYJWGTLD-ZWGOZCLVSA-N
MW406.40 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate

tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate (PubChem CID 141381072) has the molecular formula C17H23F3N4O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate
PubChem CID141381072
Molecular FormulaC17H23F3N4O4
Molecular Weight406.40 g/mol
Exact Mass406.18
IUPAC Nametert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate
SMILES[2H]C([2H])(c1ccc([N+](=O)[O-])cc1C(F)(F)F)N1CCN(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H23F3N4O4/c1-16(2,3)28-15(25)21-23-8-6-22(7-9-23)11-12-4-5-13(24(26)27)10-14(12)17(18,19)20/h4-5,10H,6-9,11H2,1-3H3,(H,21,25)/i11D2
InChIKeyDJBTYZXYJWGTLD-ZWGOZCLVSA-N
XLogP3.17
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate
CID 58863505
2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90422452
tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 159053424
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
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
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63530543
N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide
CID 20562828
tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
CID 69486736
methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 69085055

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate (CID 141381072) is tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate is [2H]C([2H])(c1ccc([N+](=O)[O-])cc1C(F)(F)F)N1CCN(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate?
The InChIKey is DJBTYZXYJWGTLD-ZWGOZCLVSA-N. The full InChI is InChI=1S/C17H23F3N4O4/c1-16(2,3)28-15(25)21-23-8-6-22(7-9-23)11-12-4-5-13(24(26)27)10-14(12)17(18,19)20/h4-5,10H,6-9,11H2,1-3H3,(H,21,25)/i11D2.
What are the key properties of tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate?
tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate has a molecular weight of 406.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate is sourced from PubChem (CID 141381072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).