tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate

C16H20F3N3O4 — CID 140763120

IUPACtert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c([N+](=O)[O-])cc(F)c(F)c2F)CC1
InChIInChI=1S/C16H20F3N3O4/c1-16(2,3)26-15(23)21-6-4-9(5-7-21)20-14-11(22(24)25)8-10(17)12(18)13(14)19/h8-9,20H,4-7H2,1-3H3
InChIKeyJETOBJHWBRKTQH-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate

tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate (PubChem CID 140763120) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
PubChem CID140763120
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Nametert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c([N+](=O)[O-])cc(F)c(F)c2F)CC1
InChIInChI=1S/C16H20F3N3O4/c1-16(2,3)26-15(23)21-6-4-9(5-7-21)20-14-11(22(24)25)8-10(17)12(18)13(14)19/h8-9,20H,4-7H2,1-3H3
InChIKeyJETOBJHWBRKTQH-UHFFFAOYSA-N
XLogP3.82
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097
tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 68897720
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 143429988
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone
CID 81304503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate (CID 140763120) is tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2c([N+](=O)[O-])cc(F)c(F)c2F)CC1.
What is the InChIKey of tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate?
The InChIKey is JETOBJHWBRKTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c1-16(2,3)26-15(23)21-6-4-9(5-7-21)20-14-11(22(24)25)8-10(17)12(18)13(14)19/h8-9,20H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate?
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate has a molecular weight of 375.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 140763120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).