ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate

C18H15BrF6N2O4 — CID 175909069

IUPACethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Br)cnc1C(F)(F)F.CCOC(=O)c1cccnc1C(F)(F)F
InChIInChI=1S/C9H7BrF3NO2.C9H8F3NO2/c1-2-16-8(15)6-3-5(10)4-14-7(6)9(11,12)13;1-2-15-8(14)6-4-3-5-13-7(6)9(10,11)12/h3-4H,2H2,1H3;3-5H,2H2,1H3
InChIKeyQIIZADAMANTHFO-UHFFFAOYSA-N
MW517.22 g/mol
LogP5.32
Rot. Bonds4

About ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 175909069) has the molecular formula C18H15BrF6N2O4 and a molecular weight of 517.22 g/mol. Its IUPAC name is ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID175909069
Molecular FormulaC18H15BrF6N2O4
Molecular Weight517.22 g/mol
Exact Mass516.01
IUPAC Nameethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Br)cnc1C(F)(F)F.CCOC(=O)c1cccnc1C(F)(F)F
InChIInChI=1S/C9H7BrF3NO2.C9H8F3NO2/c1-2-16-8(15)6-3-5(10)4-14-7(6)9(11,12)13;1-2-15-8(14)6-4-3-5-13-7(6)9(10,11)12/h3-4H,2H2,1H3;3-5H,2H2,1H3
InChIKeyQIIZADAMANTHFO-UHFFFAOYSA-N
XLogP5.32
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.22
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate (CID 175909069) is ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(Br)cnc1C(F)(F)F.CCOC(=O)c1cccnc1C(F)(F)F.
What is the InChIKey of ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is QIIZADAMANTHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2.C9H8F3NO2/c1-2-16-8(15)6-3-5(10)4-14-7(6)9(11,12)13;1-2-15-8(14)6-4-3-5-13-7(6)9(10,11)12/h3-4H,2H2,1H3;3-5H,2H2,1H3.
What are the key properties of ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 517.22 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 175909069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).