2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde

C14H8ClF4NO2 — CID 15457066

IUPAC2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde
SMILESCn1c(C(F)(F)F)ccc(-c2cc(C=O)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H8ClF4NO2/c1-20-12(14(17,18)19)3-2-8(13(20)22)9-4-7(6-21)10(15)5-11(9)16/h2-6H,1H3
InChIKeyCLZWQAGOCXEYNN-UHFFFAOYSA-N
MW333.67 g/mol
LogP3.68
Rot. Bonds2

About 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde

2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde (PubChem CID 15457066) has the molecular formula C14H8ClF4NO2 and a molecular weight of 333.67 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde
PubChem CID15457066
Molecular FormulaC14H8ClF4NO2
Molecular Weight333.67 g/mol
Exact Mass333.02
IUPAC Name2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde
SMILESCn1c(C(F)(F)F)ccc(-c2cc(C=O)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H8ClF4NO2/c1-20-12(14(17,18)19)3-2-8(13(20)22)9-4-7(6-21)10(15)5-11(9)16/h2-6H,1H3
InChIKeyCLZWQAGOCXEYNN-UHFFFAOYSA-N
XLogP3.68
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.67
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde?
The IUPAC name of 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde (CID 15457066) is 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde.
What is the SMILES notation for 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde?
The canonical SMILES for 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde is Cn1c(C(F)(F)F)ccc(-c2cc(C=O)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde?
The InChIKey is CLZWQAGOCXEYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF4NO2/c1-20-12(14(17,18)19)3-2-8(13(20)22)9-4-7(6-21)10(15)5-11(9)16/h2-6H,1H3.
What are the key properties of 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde?
2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde has a molecular weight of 333.67 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde is sourced from PubChem (CID 15457066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).