(3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid

C13H13BrF3N3O4 — CID 155272623

IUPAC(3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H](Nc2cc(C(F)(F)F)c(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H13BrF3N3O4/c14-9-5-11(20(23)24)10(4-8(9)13(15,16)17)18-7-2-1-3-19(6-7)12(21)22/h4-5,7,18H,1-3,6H2,(H,21,22)/t7-/m1/s1
InChIKeyYGPWSYHDXDFMBZ-SSDOTTSWSA-N
MW412.16 g/mol
LogP3.93
Rot. Bonds3

About (3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid

(3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid (PubChem CID 155272623) has the molecular formula C13H13BrF3N3O4 and a molecular weight of 412.16 g/mol. Its IUPAC name is (3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
PubChem CID155272623
Molecular FormulaC13H13BrF3N3O4
Molecular Weight412.16 g/mol
Exact Mass411.00
IUPAC Name(3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H](Nc2cc(C(F)(F)F)c(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H13BrF3N3O4/c14-9-5-11(20(23)24)10(4-8(9)13(15,16)17)18-7-2-1-3-19(6-7)12(21)22/h4-5,7,18H,1-3,6H2,(H,21,22)/t7-/m1/s1
InChIKeyYGPWSYHDXDFMBZ-SSDOTTSWSA-N
XLogP3.93
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 ≤ 53.93
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 (3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid (CID 155272623) is (3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid is O=C(O)N1CCC[C@@H](Nc2cc(C(F)(F)F)c(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of (3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The InChIKey is YGPWSYHDXDFMBZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H13BrF3N3O4/c14-9-5-11(20(23)24)10(4-8(9)13(15,16)17)18-7-2-1-3-19(6-7)12(21)22/h4-5,7,18H,1-3,6H2,(H,21,22)/t7-/m1/s1.
What are the key properties of (3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
(3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid has a molecular weight of 412.16 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid is sourced from PubChem (CID 155272623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).