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

C14H15BrF5NO2 — CID 14347923

IUPACethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc(C(F)F)c(Br)c1CC(C)C
InChIInChI=1S/C14H15BrF5NO2/c1-4-23-13(22)8-7(5-6(2)3)9(15)10(12(16)17)21-11(8)14(18,19)20/h6,12H,4-5H2,1-3H3
InChIKeyYAMRXFQABBNVID-UHFFFAOYSA-N
MW404.17 g/mol
LogP5.18
Rot. Bonds5

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

ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 14347923) has the molecular formula C14H15BrF5NO2 and a molecular weight of 404.17 g/mol. Its IUPAC name is ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID14347923
Molecular FormulaC14H15BrF5NO2
Molecular Weight404.17 g/mol
Exact Mass403.02
IUPAC Nameethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc(C(F)F)c(Br)c1CC(C)C
InChIInChI=1S/C14H15BrF5NO2/c1-4-23-13(22)8-7(5-6(2)3)9(15)10(12(16)17)21-11(8)14(18,19)20/h6,12H,4-5H2,1-3H3
InChIKeyYAMRXFQABBNVID-UHFFFAOYSA-N
XLogP5.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117644
ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 86742593
ethyl 6-(difluoromethyl)-4-ethyl-5-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117724
3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013820
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 57214668
diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 158893552
2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial
CID 59991749
methyl 5-(2-chloro-2-oxoacetyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174519418
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
6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
CID 87988185

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate (CID 14347923) is ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)nc(C(F)F)c(Br)c1CC(C)C.
What is the InChIKey of ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is YAMRXFQABBNVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF5NO2/c1-4-23-13(22)8-7(5-6(2)3)9(15)10(12(16)17)21-11(8)14(18,19)20/h6,12H,4-5H2,1-3H3.
What are the key properties of ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 404.17 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 14347923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).