5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole

C14H17FN2O3 — CID 63773042

IUPAC5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(-c2ccc(F)c(C)c2)no1
InChIInChI=1S/C14H17FN2O3/c1-4-18-14(19-5-2)13-16-12(17-20-13)10-6-7-11(15)9(3)8-10/h6-8,14H,4-5H2,1-3H3
InChIKeySIWFHVRGQLNXNS-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.26
Rot. Bonds6

About 5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole

5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 63773042) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
PubChem CID63773042
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(-c2ccc(F)c(C)c2)no1
InChIInChI=1S/C14H17FN2O3/c1-4-18-14(19-5-2)13-16-12(17-20-13)10-6-7-11(15)9(3)8-10/h6-8,14H,4-5H2,1-3H3
InChIKeySIWFHVRGQLNXNS-UHFFFAOYSA-N
XLogP3.26
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 63773021
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93350969
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263585
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82616661
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685803
3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 66424308
5-(diethoxymethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 63773018
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 63344244
4-amino-2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 82626703
N-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 62594653
5-(diethoxymethyl)-3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 63839306
5-(diethoxymethyl)-3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole
CID 106793354

Frequently Asked Questions

What is the IUPAC name of 5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole (CID 63773042) is 5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole is CCOC(OCC)c1nc(-c2ccc(F)c(C)c2)no1.
What is the InChIKey of 5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is SIWFHVRGQLNXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-4-18-14(19-5-2)13-16-12(17-20-13)10-6-7-11(15)9(3)8-10/h6-8,14H,4-5H2,1-3H3.
What are the key properties of 5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole?
5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 280.30 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 63773042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).