tert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate

C18H24F3N3O4 — CID 155672269

IUPACtert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNc1c([N+](=O)[O-])cccc1C(F)(F)F
InChIInChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(25)23-10-5-4-7-12(23)11-22-15-13(18(19,20)21)8-6-9-14(15)24(26)27/h6,8-9,12,22H,4-5,7,10-11H2,1-3H3
InChIKeyUZHSNILWCPGEJR-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate (PubChem CID 155672269) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is tert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
PubChem CID155672269
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Nametert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNc1c([N+](=O)[O-])cccc1C(F)(F)F
InChIInChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(25)23-10-5-4-7-12(23)11-22-15-13(18(19,20)21)8-6-9-14(15)24(26)27/h6,8-9,12,22H,4-5,7,10-11H2,1-3H3
InChIKeyUZHSNILWCPGEJR-UHFFFAOYSA-N
XLogP4.82
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate (CID 155672269) is tert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNc1c([N+](=O)[O-])cccc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The InChIKey is UZHSNILWCPGEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(25)23-10-5-4-7-12(23)11-22-15-13(18(19,20)21)8-6-9-14(15)24(26)27/h6,8-9,12,22H,4-5,7,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155672269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).