5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate

C14H9BrF6N2O2 — CID 158997974

IUPAC5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)F)c(F)c1.Fc1cc(Br)cnc1C(F)F
InChIInChI=1S/C8H6F3NO2.C6H3BrF3N/c1-14-8(13)4-2-5(9)6(7(10)11)12-3-4;7-3-1-4(8)5(6(9)10)11-2-3/h2-3,7H,1H3;1-2,6H
InChIKeyJQZGYWIOSNMYQU-UHFFFAOYSA-N
MW431.13 g/mol
LogP4.87
Rot. Bonds3

About 5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate

5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate (PubChem CID 158997974) has the molecular formula C14H9BrF6N2O2 and a molecular weight of 431.13 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate
PubChem CID158997974
Molecular FormulaC14H9BrF6N2O2
Molecular Weight431.13 g/mol
Exact Mass429.98
IUPAC Name5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)F)c(F)c1.Fc1cc(Br)cnc1C(F)F
InChIInChI=1S/C8H6F3NO2.C6H3BrF3N/c1-14-8(13)4-2-5(9)6(7(10)11)12-3-4;7-3-1-4(8)5(6(9)10)11-2-3/h2-3,7H,1H3;1-2,6H
InChIKeyJQZGYWIOSNMYQU-UHFFFAOYSA-N
XLogP4.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.13
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-bromopyridine-3-carboxylate
CID 699336
Ethyl 5-bromopyridine-3-carboxylate
CID 140785
Methyl 6-methylnicotinate
CID 231548
Dimethyl 2,2'-Bipyridine-5,5'-dicarboxylate
CID 12970938
Methyl 6-(difluoromethyl)pyridine-3-carboxylate
CID 83854590
Ethyl 6-(heptafluoropropyl)pyridine-3-carboxylate
CID 125473083
3-Pyridinecarboxylic acid, 5-fluoro-, 1,6-hexanediyl ester
CID 211815
3-Pyridinecarboxylic acid, 5-fluoro-, (5-fluoro-3-pyridinyl)methyl ester
CID 211894
Methyl 6-(trifluoromethyl)nicotinate
CID 2775647
6-Bromomethyl-nicotinic acid methyl ester
CID 12752237
3-Pyridinecarboxylic acid, 2-bromo-6-(trifluoromethyl)-, methyl ester
CID 15217845
Methyl 5-bromo-6-fluoropyridine-3-carboxylate
CID 21300370

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate?
The IUPAC name of 5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate (CID 158997974) is 5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for 5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate?
The canonical SMILES for 5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate is COC(=O)c1cnc(C(F)F)c(F)c1.Fc1cc(Br)cnc1C(F)F.
What is the InChIKey of 5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate?
The InChIKey is JQZGYWIOSNMYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2.C6H3BrF3N/c1-14-8(13)4-2-5(9)6(7(10)11)12-3-4;7-3-1-4(8)5(6(9)10)11-2-3/h2-3,7H,1H3;1-2,6H.
What are the key properties of 5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate?
5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate has a molecular weight of 431.13 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(difluoromethyl)-3-fluoropyridine;methyl 6-(difluoromethyl)-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 158997974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).