2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde

C10H8F3NO2 — CID 126498057

IUPAC2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde
SMILESCC(=O)c1ncc(C(F)(F)F)cc1CC=O
InChIInChI=1S/C10H8F3NO2/c1-6(16)9-7(2-3-15)4-8(5-14-9)10(11,12)13/h3-5H,2H2,1H3
InChIKeyATMFJNOQAHSBLC-UHFFFAOYSA-N
MW231.17 g/mol
LogP2.04
Rot. Bonds3

About 2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde

2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde (PubChem CID 126498057) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde
PubChem CID126498057
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde
SMILESCC(=O)c1ncc(C(F)(F)F)cc1CC=O
InChIInChI=1S/C10H8F3NO2/c1-6(16)9-7(2-3-15)4-8(5-14-9)10(11,12)13/h3-5H,2H2,1H3
InChIKeyATMFJNOQAHSBLC-UHFFFAOYSA-N
XLogP2.04
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134461725
3-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;1-[3-ethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;bis(sulfur dioxide)
CID 162102206
2-[2,5-bis(trifluoromethyl)phenyl]acetaldehyde
CID 53403463
3,5-bis(trifluoromethyl)pyridine-2-carbaldehyde
CID 131282107
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one
CID 7075350
1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone
CID 133058439
3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide;formic acid
CID 67467045
hydrazine;3-(3-methoxypropyl)-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 174907680
ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096484
2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 133080839
1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53423580
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde?
The IUPAC name of 2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde (CID 126498057) is 2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde.
What is the SMILES notation for 2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde?
The canonical SMILES for 2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde is CC(=O)c1ncc(C(F)(F)F)cc1CC=O.
What is the InChIKey of 2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde?
The InChIKey is ATMFJNOQAHSBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c1-6(16)9-7(2-3-15)4-8(5-14-9)10(11,12)13/h3-5H,2H2,1H3.
What are the key properties of 2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde?
2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde has a molecular weight of 231.17 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde is sourced from PubChem (CID 126498057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).