5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate

C15H13Br3F6N2O4S — CID 161260043

IUPAC5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate
SMILESBrc1ccc(Br)nc1.C.COC(=O)C(F)(F)S(=O)(=O)F.FC(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C6H3BrF3N.C5H3Br2N.C3H3F3O4S.CH4/c7-4-1-2-5(11-3-4)6(8,9)10;6-4-1-2-5(7)8-3-4;1-10-2(7)3(4,5)11(6,8)9;/h1-3H;1-3H;1H3;1H4
InChIKeyVCKWHAPTHWZKMI-UHFFFAOYSA-N
MW671.05 g/mol
LogP6.16
Rot. Bonds2

About 5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate

5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate (PubChem CID 161260043) has the molecular formula C15H13Br3F6N2O4S and a molecular weight of 671.05 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate.

Molecular Properties

Compound Name5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate
PubChem CID161260043
Molecular FormulaC15H13Br3F6N2O4S
Molecular Weight671.05 g/mol
Exact Mass667.81
IUPAC Name5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate
SMILESBrc1ccc(Br)nc1.C.COC(=O)C(F)(F)S(=O)(=O)F.FC(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C6H3BrF3N.C5H3Br2N.C3H3F3O4S.CH4/c7-4-1-2-5(11-3-4)6(8,9)10;6-4-1-2-5(7)8-3-4;1-10-2(7)3(4,5)11(6,8)9;/h1-3H;1-3H;1H3;1H4
InChIKeyVCKWHAPTHWZKMI-UHFFFAOYSA-N
XLogP6.16
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.05
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromopyridine;ethane
CID 90871570
5-bromo-2-(1,1-difluoroethyl)pyridine
CID 118395151
ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate
CID 104572258
N-(4-bromo-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 178180304
3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid
CID 122067949
1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol
CID 71418868
methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
CID 166448386
methyl 3-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 141441800
N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 59578511
methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate
CID 60744572
CID 158607462
CID 158607462
methyl 5-bromopyridine-2-carboxylate
CID 7016458

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate?
The IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate (CID 161260043) is 5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate.
What is the SMILES notation for 5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate?
The canonical SMILES for 5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate is Brc1ccc(Br)nc1.C.COC(=O)C(F)(F)S(=O)(=O)F.FC(F)(F)c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate?
The InChIKey is VCKWHAPTHWZKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF3N.C5H3Br2N.C3H3F3O4S.CH4/c7-4-1-2-5(11-3-4)6(8,9)10;6-4-1-2-5(7)8-3-4;1-10-2(7)3(4,5)11(6,8)9;/h1-3H;1-3H;1H3;1H4.
What are the key properties of 5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate?
5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate has a molecular weight of 671.05 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(trifluoromethyl)pyridine;2,5-dibromopyridine;methane;methyl 2,2-difluoro-2-fluorosulfonylacetate is sourced from PubChem (CID 161260043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).