2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate

C14H11BrF4N2O2 — CID 158558358

IUPAC2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(F)F)cn1.FC(F)c1ccc(Br)nc1
InChIInChI=1S/C8H7F2NO2.C6H4BrF2N/c1-13-8(12)6-3-2-5(4-11-6)7(9)10;7-5-2-1-4(3-10-5)6(8)9/h2-4,7H,1H3;1-3,6H
InChIKeyHQONLODUJCMDBK-UHFFFAOYSA-N
MW395.15 g/mol
LogP4.59
Rot. Bonds3

About 2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate

2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 158558358) has the molecular formula C14H11BrF4N2O2 and a molecular weight of 395.15 g/mol. Its IUPAC name is 2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate
PubChem CID158558358
Molecular FormulaC14H11BrF4N2O2
Molecular Weight395.15 g/mol
Exact Mass393.99
IUPAC Name2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(F)F)cn1.FC(F)c1ccc(Br)nc1
InChIInChI=1S/C8H7F2NO2.C6H4BrF2N/c1-13-8(12)6-3-2-5(4-11-6)7(9)10;7-5-2-1-4(3-10-5)6(8)9/h2-4,7H,1H3;1-3,6H
InChIKeyHQONLODUJCMDBK-UHFFFAOYSA-N
XLogP4.59
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.15
LogP ≤ 54.59
H-Bond Donors ≤ 50
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 2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of 2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate (CID 158558358) is 2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for 2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for 2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate is COC(=O)c1ccc(C(F)F)cn1.FC(F)c1ccc(Br)nc1.
What is the InChIKey of 2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is HQONLODUJCMDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO2.C6H4BrF2N/c1-13-8(12)6-3-2-5(4-11-6)7(9)10;7-5-2-1-4(3-10-5)6(8)9/h2-4,7H,1H3;1-3,6H.
What are the key properties of 2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate?
2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate has a molecular weight of 395.15 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 158558358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).