methyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate

C8H6BrF2NO2 — CID 130095244

IUPACmethyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)F)c(Br)c1
InChIInChI=1S/C8H6BrF2NO2/c1-14-8(13)4-2-5(9)6(7(10)11)12-3-4/h2-3,7H,1H3
InChIKeyINBMRPZHVAPGIG-UHFFFAOYSA-N
MW266.04 g/mol
LogP2.57
Rot. Bonds2

About methyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate

methyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 130095244) has the molecular formula C8H6BrF2NO2 and a molecular weight of 266.04 g/mol. Its IUPAC name is methyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate
PubChem CID130095244
Molecular FormulaC8H6BrF2NO2
Molecular Weight266.04 g/mol
Exact Mass264.95
IUPAC Namemethyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)F)c(Br)c1
InChIInChI=1S/C8H6BrF2NO2/c1-14-8(13)4-2-5(9)6(7(10)11)12-3-4/h2-3,7H,1H3
InChIKeyINBMRPZHVAPGIG-UHFFFAOYSA-N
XLogP2.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 5-bromopyridine-3-carboxylate
CID 699336
Methyl 5-fluoro-3-pyridinecarboxylate
CID 120247
Ethyl 2-methylnicotinate
CID 74401
Ethyl 5-bromopyridine-3-carboxylate
CID 140785
Methyl 6-methylnicotinate
CID 231548
6-(Trifluoromethyl)nicotinic acid
CID 2777551
Methyl 6-formylpyridine-3-carboxylate
CID 586269
6-Phenylethynyl-nicotinic acid methyl ester
CID 14343219
Methyl 5-bromo-2-chloronicotinate
CID 2763343
Methyl 5-bromo-6-chloronicotinate
CID 2764313
Methyl 2-bromopyridine-3-carboxylate
CID 12349191
Nicotinic acid, 5-fluoro-, hexyl ester
CID 211888

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate (CID 130095244) is methyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(C(F)F)c(Br)c1.
What is the InChIKey of methyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is INBMRPZHVAPGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO2/c1-14-8(13)4-2-5(9)6(7(10)11)12-3-4/h2-3,7H,1H3.
What are the key properties of methyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate?
methyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 266.04 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 130095244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).