2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C13H9F4N3O2 — CID 138489832

IUPAC2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC=CCNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C13H9F4N3O2/c1-2-5-18-11(21)8-4-3-7(6-9(8)14)10-19-12(22-20-10)13(15,16)17/h2-4,6H,1,5H2,(H,18,21)
InChIKeyIYBSUDWEZACWSP-UHFFFAOYSA-N
MW315.23 g/mol
LogP2.81
Rot. Bonds4

About 2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 138489832) has the molecular formula C13H9F4N3O2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID138489832
Molecular FormulaC13H9F4N3O2
Molecular Weight315.23 g/mol
Exact Mass315.06
IUPAC Name2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC=CCNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C13H9F4N3O2/c1-2-5-18-11(21)8-4-3-7(6-9(8)14)10-19-12(22-20-10)13(15,16)17/h2-4,6H,1,5H2,(H,18,21)
InChIKeyIYBSUDWEZACWSP-UHFFFAOYSA-N
XLogP2.81
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(2-methylprop-2-enyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876065
2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 144507683
2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 178047398
2-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489835
2-fluoro-N-[2-(methoxyamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876041
2-fluoro-N-[(2,2,3,3-tetrafluorocyclobutyl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489768
N-[1-(diethylamino)but-3-en-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 123606311
1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 135326353
2-fluoro-N-methyl-N-(2-methylpropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489873
N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230843
N-[1-(ethoxyamino)propan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138668507
2-fluoro-N-(4-methoxypyrrolidin-3-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 131987112

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 138489832) is 2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is C=CCNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F.
What is the InChIKey of 2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is IYBSUDWEZACWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N3O2/c1-2-5-18-11(21)8-4-3-7(6-9(8)14)10-19-12(22-20-10)13(15,16)17/h2-4,6H,1,5H2,(H,18,21).
What are the key properties of 2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 315.23 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 138489832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).