2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde

C14H9ClF4N2O3 — CID 18689487

IUPAC2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde
SMILESCc1c(C(F)(F)F)cnn(-c2cc(OCC=O)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H9ClF4N2O3/c1-7-8(14(17,18)19)6-20-21(13(7)23)11-5-12(24-3-2-22)9(15)4-10(11)16/h2,4-6H,3H2,1H3
InChIKeyPTRVNXIMXWMEFR-UHFFFAOYSA-N
MW364.68 g/mol
LogP2.93
Rot. Bonds4

About 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde

2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde (PubChem CID 18689487) has the molecular formula C14H9ClF4N2O3 and a molecular weight of 364.68 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde
PubChem CID18689487
Molecular FormulaC14H9ClF4N2O3
Molecular Weight364.68 g/mol
Exact Mass364.02
IUPAC Name2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde
SMILESCc1c(C(F)(F)F)cnn(-c2cc(OCC=O)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H9ClF4N2O3/c1-7-8(14(17,18)19)6-20-21(13(7)23)11-5-12(24-3-2-22)9(15)4-10(11)16/h2,4-6H,3H2,1H3
InChIKeyPTRVNXIMXWMEFR-UHFFFAOYSA-N
XLogP2.93
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.68
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde?
The IUPAC name of 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde (CID 18689487) is 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde.
What is the SMILES notation for 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde?
The canonical SMILES for 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde is Cc1c(C(F)(F)F)cnn(-c2cc(OCC=O)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde?
The InChIKey is PTRVNXIMXWMEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N2O3/c1-7-8(14(17,18)19)6-20-21(13(7)23)11-5-12(24-3-2-22)9(15)4-10(11)16/h2,4-6H,3H2,1H3.
What are the key properties of 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde?
2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde has a molecular weight of 364.68 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde is sourced from PubChem (CID 18689487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).