methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate

C8H6BrF2NO2 — CID 130095251

IUPACmethyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(Br)ccnc1C(F)F
InChIInChI=1S/C8H6BrF2NO2/c1-14-8(13)5-4(9)2-3-12-6(5)7(10)11/h2-3,7H,1H3
InChIKeyGHPXJOSMBMYPPK-UHFFFAOYSA-N
MW266.04 g/mol
LogP2.57
Rot. Bonds2

About methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate

methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 130095251) has the molecular formula C8H6BrF2NO2 and a molecular weight of 266.04 g/mol. Its IUPAC name is methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate
PubChem CID130095251
Molecular FormulaC8H6BrF2NO2
Molecular Weight266.04 g/mol
Exact Mass264.95
IUPAC Namemethyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(Br)ccnc1C(F)F
InChIInChI=1S/C8H6BrF2NO2/c1-14-8(13)5-4(9)2-3-12-6(5)7(10)11/h2-3,7H,1H3
InChIKeyGHPXJOSMBMYPPK-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 3-amino-2-(difluoromethyl)pyridine-4-carboxylate
CID 130094864
methyl 4-bromo-2-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130069477
methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate
CID 134684442
methyl 2-(difluoromethyl)-4-fluoro-5-iodopyridine-3-carboxylate
CID 130080286
methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate
CID 171369237
methyl 7-bromo-2-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
CID 155463615
methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134683469
methyl 2-bromo-6-methylsulfanylbenzoate
CID 91880735
methyl 2-bromo-4-chloropyridine-3-carboxylate
CID 87513187
methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 118704454
2-(difluoromethyl)-3-methoxypyridine-4-carbonyl chloride
CID 118854739
methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate
CID 139847738

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate (CID 130095251) is methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(Br)ccnc1C(F)F.
What is the InChIKey of methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is GHPXJOSMBMYPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO2/c1-14-8(13)5-4(9)2-3-12-6(5)7(10)11/h2-3,7H,1H3.
What are the key properties of methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate?
methyl 4-bromo-2-(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 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 130095251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).