2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid

C13H13BrF3N3O4 — CID 150056329

IUPAC2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCCC1Nc1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13BrF3N3O4/c14-8-6-9(10(20(23)24)5-7(8)13(15,16)17)18-11-3-1-2-4-19(11)12(21)22/h5-6,11,18H,1-4H2,(H,21,22)
InChIKeyDMJQGHASYRLCEI-UHFFFAOYSA-N
MW412.16 g/mol
LogP4.28
Rot. Bonds3

About 2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid

2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid (PubChem CID 150056329) has the molecular formula C13H13BrF3N3O4 and a molecular weight of 412.16 g/mol. Its IUPAC name is 2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
PubChem CID150056329
Molecular FormulaC13H13BrF3N3O4
Molecular Weight412.16 g/mol
Exact Mass411.00
IUPAC Name2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCCC1Nc1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13BrF3N3O4/c14-8-6-9(10(20(23)24)5-7(8)13(15,16)17)18-11-3-1-2-4-19(11)12(21)22/h5-6,11,18H,1-4H2,(H,21,22)
InChIKeyDMJQGHASYRLCEI-UHFFFAOYSA-N
XLogP4.28
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.16
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The IUPAC name of 2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid (CID 150056329) is 2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid is O=C(O)N1CCCCC1Nc1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The InChIKey is DMJQGHASYRLCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O4/c14-8-6-9(10(20(23)24)5-7(8)13(15,16)17)18-11-3-1-2-4-19(11)12(21)22/h5-6,11,18H,1-4H2,(H,21,22).
What are the key properties of 2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid has a molecular weight of 412.16 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid is sourced from PubChem (CID 150056329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).