3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione

C15H13F3N2O3 — CID 137412256

IUPAC3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
SMILESCC(=O)C(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(C)=O
InChIInChI=1S/C15H13F3N2O3/c1-8(21)12(9(2)22)7-10-3-5-11(6-4-10)13-19-14(23-20-13)15(16,17)18/h3-6,12H,7H2,1-2H3
InChIKeyNFYVFDLYTHEIRX-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.09
Rot. Bonds5

About 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione

3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione (PubChem CID 137412256) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
PubChem CID137412256
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
SMILESCC(=O)C(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(C)=O
InChIInChI=1S/C15H13F3N2O3/c1-8(21)12(9(2)22)7-10-3-5-11(6-4-10)13-19-14(23-20-13)15(16,17)18/h3-6,12H,7H2,1-2H3
InChIKeyNFYVFDLYTHEIRX-UHFFFAOYSA-N
XLogP3.09
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
(2S)-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155220226
2-methyl-N-[2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]butanamide
CID 135326242
6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one
CID 147853907
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate
CID 166559367
1,2-oxazol-5-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 150181087
N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine
CID 159614709
4-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentanamide
CID 178181266
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 137371847
3,3,3-trifluoro-N-propan-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768642

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione?
The IUPAC name of 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione (CID 137412256) is 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione?
The canonical SMILES for 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione is CC(=O)C(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(C)=O.
What is the InChIKey of 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione?
The InChIKey is NFYVFDLYTHEIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-8(21)12(9(2)22)7-10-3-5-11(6-4-10)13-19-14(23-20-13)15(16,17)18/h3-6,12H,7H2,1-2H3.
What are the key properties of 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione?
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione has a molecular weight of 326.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione is sourced from PubChem (CID 137412256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).