3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide)

C31H26F6N2O6S2 — CID 162102206

IUPAC3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide)
SMILESCCc1cc(-c2cccc(C(F)(F)F)c2)cnc1C(C)=O.CCc1cc(-c2cccc(C(F)(F)F)c2)cnc1C=O.O=S=O.O=S=O
InChIInChI=1S/C16H14F3NO.C15H12F3NO.2O2S/c1-3-11-7-13(9-20-15(11)10(2)21)12-5-4-6-14(8-12)16(17,18)19;1-2-10-6-12(8-19-14(10)9-20)11-4-3-5-13(7-11)15(16,17)18;2*1-3-2/h4-9H,3H2,1-2H3;3-9H,2H2,1H3;;
InChIKeyZFAQMHZIUCPOBR-UHFFFAOYSA-N
MW700.68 g/mol
LogP7.33
Rot. Bonds6

About 3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide)

3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide) (PubChem CID 162102206) has the molecular formula C31H26F6N2O6S2 and a molecular weight of 700.68 g/mol. Its IUPAC name is 3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide).

Molecular Properties

Compound Name3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide)
PubChem CID162102206
Molecular FormulaC31H26F6N2O6S2
Molecular Weight700.68 g/mol
Exact Mass700.11
IUPAC Name3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide)
SMILESCCc1cc(-c2cccc(C(F)(F)F)c2)cnc1C(C)=O.CCc1cc(-c2cccc(C(F)(F)F)c2)cnc1C=O.O=S=O.O=S=O
InChIInChI=1S/C16H14F3NO.C15H12F3NO.2O2S/c1-3-11-7-13(9-20-15(11)10(2)21)12-5-4-6-14(8-12)16(17,18)19;1-2-10-6-12(8-19-14(10)9-20)11-4-3-5-13(7-11)15(16,17)18;2*1-3-2/h4-9H,3H2,1-2H3;3-9H,2H2,1H3;;
InChIKeyZFAQMHZIUCPOBR-UHFFFAOYSA-N
XLogP7.33
TPSA128.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.68
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]acetamide
CID 177119035
ethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate
CID 140869506
5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 24729811
1-[2-acetyl-5-(3-ethylphenyl)-3-pyridinyl]ethanone
CID 176581839
3-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
CID 134621665
methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 158691953
1-[3-chloro-5-(3-ethylphenyl)-2-pyridinyl]ethanone
CID 176578359
2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid
CID 134489911
1-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]butan-2-one
CID 163362316
2-[6-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]acetic acid
CID 155389957
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134634074

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide)?
The IUPAC name of 3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide) (CID 162102206) is 3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide).
What is the SMILES notation for 3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide)?
The canonical SMILES for 3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide) is CCc1cc(-c2cccc(C(F)(F)F)c2)cnc1C(C)=O.CCc1cc(-c2cccc(C(F)(F)F)c2)cnc1C=O.O=S=O.O=S=O.
What is the InChIKey of 3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide)?
The InChIKey is ZFAQMHZIUCPOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO.C15H12F3NO.2O2S/c1-3-11-7-13(9-20-15(11)10(2)21)12-5-4-6-14(8-12)16(17,18)19;1-2-10-6-12(8-19-14(10)9-20)11-4-3-5-13(7-11)15(16,17)18;2*1-3-2/h4-9H,3H2,1-2H3;3-9H,2H2,1H3;;.
What are the key properties of 3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide)?
3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide) has a molecular weight of 700.68 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide) is sourced from PubChem (CID 162102206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).