1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone

C17H10Cl3F2N3O2 — CID 155708509

IUPAC1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone
SMILESO=C(CNc1c(Cl)cccc1Cl)c1ccc(-c2noc(C(F)(F)Cl)n2)cc1
InChIInChI=1S/C17H10Cl3F2N3O2/c18-11-2-1-3-12(19)14(11)23-8-13(26)9-4-6-10(7-5-9)15-24-16(27-25-15)17(20,21)22/h1-7,23H,8H2
InChIKeyODUYIVABIJHXMR-UHFFFAOYSA-N
MW432.64 g/mol
LogP5.63
Rot. Bonds6

About 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone

1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone (PubChem CID 155708509) has the molecular formula C17H10Cl3F2N3O2 and a molecular weight of 432.64 g/mol. Its IUPAC name is 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone.

Molecular Properties

Compound Name1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone
PubChem CID155708509
Molecular FormulaC17H10Cl3F2N3O2
Molecular Weight432.64 g/mol
Exact Mass430.98
IUPAC Name1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone
SMILESO=C(CNc1c(Cl)cccc1Cl)c1ccc(-c2noc(C(F)(F)Cl)n2)cc1
InChIInChI=1S/C17H10Cl3F2N3O2/c18-11-2-1-3-12(19)14(11)23-8-13(26)9-4-6-10(7-5-9)15-24-16(27-25-15)17(20,21)22/h1-7,23H,8H2
InChIKeyODUYIVABIJHXMR-UHFFFAOYSA-N
XLogP5.63
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155192618
2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155193360
1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone
CID 155193215
N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 155192602
N-(3-chloro-2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 75420058
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155192123
N-(2,6-dichlorophenyl)-2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]ethanesulfonamide
CID 155193211
2,6-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-ethoxyphosphoryl]aniline
CID 162734297
3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
CID 155192835
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 25219299
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]methanamine
CID 162734350
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 160570810

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone?
The IUPAC name of 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone (CID 155708509) is 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone.
What is the SMILES notation for 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone?
The canonical SMILES for 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone is O=C(CNc1c(Cl)cccc1Cl)c1ccc(-c2noc(C(F)(F)Cl)n2)cc1.
What is the InChIKey of 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone?
The InChIKey is ODUYIVABIJHXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3F2N3O2/c18-11-2-1-3-12(19)14(11)23-8-13(26)9-4-6-10(7-5-9)15-24-16(27-25-15)17(20,21)22/h1-7,23H,8H2.
What are the key properties of 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone?
1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone has a molecular weight of 432.64 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone is sourced from PubChem (CID 155708509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).