ethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde

C9H10F3NO2 — CID 142942956

IUPACethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde
SMILESCC.O=Cc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C7H4F3NO2.C2H6/c8-7(9,10)5-1-4(3-12)6(13)11-2-5;1-2/h1-3H,(H,11,13);1-2H3
InChIKeyKERCRSFSHXBVFI-UHFFFAOYSA-N
MW221.18 g/mol
LogP2.23
Rot. Bonds1

About ethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde

ethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde (PubChem CID 142942956) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is ethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Nameethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde
PubChem CID142942956
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Nameethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde
SMILESCC.O=Cc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C7H4F3NO2.C2H6/c8-7(9,10)5-1-4(3-12)6(13)11-2-5;1-2/h1-3H,(H,11,13);1-2H3
InChIKeyKERCRSFSHXBVFI-UHFFFAOYSA-N
XLogP2.23
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-2-oxo-1,2-dihydropyridine-3-carbaldehyde
CID 70701043
6-Hydroxy-5-methylpyridine-3-carbaldehyde
CID 75176250
5-Fluoro-6-hydroxypyridine-3-carbaldehyde
CID 90191891
2-Hydroxy-5-(trifluoromethyl)nicotinaldehyde
CID 19819669
3-Methyl-5-(trifluoromethyl)pyridin-2(1H)-one
CID 23049003
2-Hydroxy-4-(trifluoromethyl)nicotinaldehyde
CID 53924800
6-Oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carbaldehyde
CID 53935510
5-Fluoro-2-oxo-1,2-dihydropyridine-3-carbaldehyde
CID 55300276
5-Methyl-3-(trifluoromethyl)pyridin-2-ol
CID 59420216
3-[2-Oxo-5-(trifluoromethyl)-1-pyridinyl]propanal
CID 63279827
3,5-dimethyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 67612989
4-ethyl-5-fluoro-2-oxo-1H-pyridine-3-carbaldehyde
CID 87701384

Frequently Asked Questions

What is the IUPAC name of ethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde?
The IUPAC name of ethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde (CID 142942956) is ethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for ethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde?
The canonical SMILES for ethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde is CC.O=Cc1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of ethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde?
The InChIKey is KERCRSFSHXBVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2.C2H6/c8-7(9,10)5-1-4(3-12)6(13)11-2-5;1-2/h1-3H,(H,11,13);1-2H3.
What are the key properties of ethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde?
ethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde has a molecular weight of 221.18 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 142942956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).