methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate

C11H9BrF5NO2 — CID 15117644

IUPACmethyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCc1c(Br)c(C(F)F)nc(C(F)(F)F)c1C(=O)OC
InChIInChI=1S/C11H9BrF5NO2/c1-3-4-5(10(19)20-2)8(11(15,16)17)18-7(6(4)12)9(13)14/h9H,3H2,1-2H3
InChIKeyPACYFAVLBODUKB-UHFFFAOYSA-N
MW362.09 g/mol
LogP4.15
Rot. Bonds3

About methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate

methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 15117644) has the molecular formula C11H9BrF5NO2 and a molecular weight of 362.09 g/mol. Its IUPAC name is methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID15117644
Molecular FormulaC11H9BrF5NO2
Molecular Weight362.09 g/mol
Exact Mass360.97
IUPAC Namemethyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCc1c(Br)c(C(F)F)nc(C(F)(F)F)c1C(=O)OC
InChIInChI=1S/C11H9BrF5NO2/c1-3-4-5(10(19)20-2)8(11(15,16)17)18-7(6(4)12)9(13)14/h9H,3H2,1-2H3
InChIKeyPACYFAVLBODUKB-UHFFFAOYSA-N
XLogP4.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.09
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 14347923
ethyl 6-(difluoromethyl)-4-ethyl-5-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117724
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 86742593
3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013820
6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600987
methyl 5-(2-chloro-2-oxoacetyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174519418
methyl 5-amino-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174316175
4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600985
methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15055485
methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668788
methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 14013943

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate (CID 15117644) is methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate is CCc1c(Br)c(C(F)F)nc(C(F)(F)F)c1C(=O)OC.
What is the InChIKey of methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is PACYFAVLBODUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF5NO2/c1-3-4-5(10(19)20-2)8(11(15,16)17)18-7(6(4)12)9(13)14/h9H,3H2,1-2H3.
What are the key properties of methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 362.09 g/mol, XLogP of 4.15, 3 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)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 15117644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).