[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate

C14H14F3N3O3 — CID 166559367

IUPAC[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3O3/c1-8(2)18-13(21)22-7-9-3-5-10(6-4-9)11-19-12(23-20-11)14(15,16)17/h3-6,8H,7H2,1-2H3,(H,18,21)
InChIKeyJUIQATILJPTNTA-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.39
Rot. Bonds4

About [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate

[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate (PubChem CID 166559367) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate
PubChem CID166559367
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3O3/c1-8(2)18-13(21)22-7-9-3-5-10(6-4-9)11-19-12(23-20-11)14(15,16)17/h3-6,8H,7H2,1-2H3,(H,18,21)
InChIKeyJUIQATILJPTNTA-UHFFFAOYSA-N
XLogP3.39
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 135326270
(2S)-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155220226
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 138667689
2-methyl-N-[2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]butanamide
CID 135326242
N-[1-[(4-fluorophenyl)methoxyimino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138629944
ethyl 2-oxo-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetate
CID 129285064
2-(1-fluoroethoxy)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 142438590
butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
CID 135326288
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
N-pentan-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138669517
4-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentanamide
CID 178181266

Frequently Asked Questions

What is the IUPAC name of [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate (CID 166559367) is [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate is CC(C)NC(=O)OCc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate?
The InChIKey is JUIQATILJPTNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-8(2)18-13(21)22-7-9-3-5-10(6-4-9)11-19-12(23-20-11)14(15,16)17/h3-6,8H,7H2,1-2H3,(H,18,21).
What are the key properties of [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate?
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate has a molecular weight of 329.28 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 166559367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).