N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide

C12H7F6N3O2 — CID 140911406

IUPACN-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
SMILESCC(=O)NC(F)(F)c1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C12H7F6N3O2/c1-5(22)20-12(17,18)7-3-2-6(4-8(7)13)9-19-10(23-21-9)11(14,15)16/h2-4H,1H3,(H,20,22)
InChIKeyYIELSYASIAKQKO-UHFFFAOYSA-N
MW339.20 g/mol
LogP3.08
Rot. Bonds3

About N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide

N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide (PubChem CID 140911406) has the molecular formula C12H7F6N3O2 and a molecular weight of 339.20 g/mol. Its IUPAC name is N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
PubChem CID140911406
Molecular FormulaC12H7F6N3O2
Molecular Weight339.20 g/mol
Exact Mass339.04
IUPAC NameN-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
SMILESCC(=O)NC(F)(F)c1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C12H7F6N3O2/c1-5(22)20-12(17,18)7-3-2-6(4-8(7)13)9-19-10(23-21-9)11(14,15)16/h2-4H,1H3,(H,20,22)
InChIKeyYIELSYASIAKQKO-UHFFFAOYSA-N
XLogP3.08
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
2-fluoro-N-(2-methylprop-2-enyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876065
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide
CID 137366797
2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 129270584
[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate
CID 145340171
N-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 146525482
2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 178047398
2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489832
2-fluoro-N-methyl-N-(2-methylpropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489873
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
2-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489835
2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 144507683

Frequently Asked Questions

What is the IUPAC name of N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide (CID 140911406) is N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide is CC(=O)NC(F)(F)c1ccc(-c2noc(C(F)(F)F)n2)cc1F.
What is the InChIKey of N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide?
The InChIKey is YIELSYASIAKQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F6N3O2/c1-5(22)20-12(17,18)7-3-2-6(4-8(7)13)9-19-10(23-21-9)11(14,15)16/h2-4H,1H3,(H,20,22).
What are the key properties of N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide?
N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide has a molecular weight of 339.20 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 140911406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).