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

C13H12F3N3O4 — CID 145340160

IUPAC[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H12F3N3O4/c1-21-7-6-17-12(20)22-9-4-2-8(3-5-9)10-18-11(23-19-10)13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20)
InChIKeyJUSQYXALXLSRFJ-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.49
Rot. Bonds5

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

[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate (PubChem CID 145340160) has the molecular formula C13H12F3N3O4 and a molecular weight of 331.25 g/mol. Its IUPAC name is [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate
PubChem CID145340160
Molecular FormulaC13H12F3N3O4
Molecular Weight331.25 g/mol
Exact Mass331.08
IUPAC Name[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H12F3N3O4/c1-21-7-6-17-12(20)22-9-4-2-8(3-5-9)10-18-11(23-19-10)13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20)
InChIKeyJUSQYXALXLSRFJ-UHFFFAOYSA-N
XLogP2.49
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-N-[2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]benzamide
CID 71557142
N-[2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]pyridine-2-carboxamide
CID 71558280
(4-methoxyphenyl) N-(2-methoxyethyl)carbamate
CID 121219063
1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 135326270
N-(3-ethoxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489886
1-(2-methoxyethyl)-1-methyl-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 145340178
butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
CID 135326288
2-[2-methoxyethyl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]acetic acid
CID 119348135
N-(2-methoxyethyl)-7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 162532709
N-[(Z)-methoxyiminomethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 159324725
3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid
CID 120531759
N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230893

Frequently Asked Questions

What is the IUPAC name of [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate?
The IUPAC name of [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate (CID 145340160) is [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate?
The canonical SMILES for [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate is COCCNC(=O)Oc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate?
The InChIKey is JUSQYXALXLSRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4/c1-21-7-6-17-12(20)22-9-4-2-8(3-5-9)10-18-11(23-19-10)13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20).
What are the key properties of [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate?
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate has a molecular weight of 331.25 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 145340160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).