methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride

C14H17BrCl2F4N2O2 — CID 156748220

IUPACmethyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride
SMILESCOC(=O)C1(Cc2nc(Br)ccc2F)CCNC(C(F)(F)F)C1.Cl.Cl
InChIInChI=1S/C14H15BrF4N2O2.2ClH/c1-23-12(22)13(4-5-20-10(7-13)14(17,18)19)6-9-8(16)2-3-11(15)21-9;;/h2-3,10,20H,4-7H2,1H3;2*1H
InChIKeyYYXOXMJQALYVHR-UHFFFAOYSA-N
MW472.10 g/mol
LogP3.84
Rot. Bonds3

About methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride

methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride (PubChem CID 156748220) has the molecular formula C14H17BrCl2F4N2O2 and a molecular weight of 472.10 g/mol. Its IUPAC name is methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride
PubChem CID156748220
Molecular FormulaC14H17BrCl2F4N2O2
Molecular Weight472.10 g/mol
Exact Mass469.98
IUPAC Namemethyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride
SMILESCOC(=O)C1(Cc2nc(Br)ccc2F)CCNC(C(F)(F)F)C1.Cl.Cl
InChIInChI=1S/C14H15BrF4N2O2.2ClH/c1-23-12(22)13(4-5-20-10(7-13)14(17,18)19)6-9-8(16)2-3-11(15)21-9;;/h2-3,10,20H,4-7H2,1H3;2*1H
InChIKeyYYXOXMJQALYVHR-UHFFFAOYSA-N
XLogP3.84
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.10
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride?
The IUPAC name of methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride (CID 156748220) is methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride?
The canonical SMILES for methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride is COC(=O)C1(Cc2nc(Br)ccc2F)CCNC(C(F)(F)F)C1.Cl.Cl.
What is the InChIKey of methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride?
The InChIKey is YYXOXMJQALYVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF4N2O2.2ClH/c1-23-12(22)13(4-5-20-10(7-13)14(17,18)19)6-9-8(16)2-3-11(15)21-9;;/h2-3,10,20H,4-7H2,1H3;2*1H.
What are the key properties of methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride?
methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride has a molecular weight of 472.10 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride is sourced from PubChem (CID 156748220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).