3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole

C11H13F3N2O — CID 167046727

IUPAC3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole
SMILESCC/C=C\C(=C/[C@@H](C)c1ncon1)C(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-3-4-5-9(11(12,13)14)6-8(2)10-15-7-17-16-10/h4-8H,3H2,1-2H3/b5-4-,9-6+/t8-/m1/s1
InChIKeyNTTYECRRSKTFNO-GBXSPLGYSA-N
MW246.23 g/mol
LogP3.63
Rot. Bonds4

About 3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole

3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole (PubChem CID 167046727) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole
PubChem CID167046727
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole
SMILESCC/C=C\C(=C/[C@@H](C)c1ncon1)C(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-3-4-5-9(11(12,13)14)6-8(2)10-15-7-17-16-10/h4-8H,3H2,1-2H3/b5-4-,9-6+/t8-/m1/s1
InChIKeyNTTYECRRSKTFNO-GBXSPLGYSA-N
XLogP3.63
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole (CID 167046727) is 3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole is CC/C=C\C(=C/[C@@H](C)c1ncon1)C(F)(F)F.
What is the InChIKey of 3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole?
The InChIKey is NTTYECRRSKTFNO-GBXSPLGYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-3-4-5-9(11(12,13)14)6-8(2)10-15-7-17-16-10/h4-8H,3H2,1-2H3/b5-4-,9-6+/t8-/m1/s1.
What are the key properties of 3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole?
3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole has a molecular weight of 246.23 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 167046727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).