[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate

C11H5F6N3O3 — CID 145340161

IUPAC[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate
SMILESO=C(NC(F)F)Oc1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C11H5F6N3O3/c12-6-3-4(22-10(21)19-9(13)14)1-2-5(6)7-18-8(23-20-7)11(15,16)17/h1-3,9H,(H,19,21)
InChIKeyUIJQHIOKZOKPQH-UHFFFAOYSA-N
MW341.17 g/mol
LogP3.21
Rot. Bonds3

About [3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate

[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate (PubChem CID 145340161) has the molecular formula C11H5F6N3O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is [3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate.

Molecular Properties

Compound Name[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate
PubChem CID145340161
Molecular FormulaC11H5F6N3O3
Molecular Weight341.17 g/mol
Exact Mass341.02
IUPAC Name[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate
SMILESO=C(NC(F)F)Oc1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C11H5F6N3O3/c12-6-3-4(22-10(21)19-9(13)14)1-2-5(6)7-18-8(23-20-7)11(15,16)17/h1-3,9H,(H,19,21)
InChIKeyUIJQHIOKZOKPQH-UHFFFAOYSA-N
XLogP3.21
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate
CID 145340171
1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,2,4-triazin-3-yl)ethanone
CID 161131099
amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol
CID 161410790
3-fluoro-N-phenyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464968
1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone
CID 146461572
N-(1-bicyclo[1.1.1]pentanyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 146268611
N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N,2-dimethoxypropanamide
CID 135283747
N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464893
N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine
CID 146521207
2,2-difluoro-N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137366519
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate
CID 145340160
N-[3-hydroxy-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 153313566

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate?
The IUPAC name of [3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate (CID 145340161) is [3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate.
What is the SMILES notation for [3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate?
The canonical SMILES for [3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate is O=C(NC(F)F)Oc1ccc(-c2noc(C(F)(F)F)n2)c(F)c1.
What is the InChIKey of [3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate?
The InChIKey is UIJQHIOKZOKPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6N3O3/c12-6-3-4(22-10(21)19-9(13)14)1-2-5(6)7-18-8(23-20-7)11(15,16)17/h1-3,9H,(H,19,21).
What are the key properties of [3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate?
[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate has a molecular weight of 341.17 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate is sourced from PubChem (CID 145340161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).