5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole

C12H12F3NO2 — CID 144604031

IUPAC5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole
SMILESC=C/C(=C(\C=C/C)OC(F)(F)F)c1cc(C)on1
InChIInChI=1S/C12H12F3NO2/c1-4-6-11(17-12(13,14)15)9(5-2)10-7-8(3)18-16-10/h4-7H,2H2,1,3H3/b6-4-,11-9-
InChIKeyDTTIYMPETCDSBS-MJCCWDFWSA-N
MW259.23 g/mol
LogP3.99
Rot. Bonds4

About 5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole

5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole (PubChem CID 144604031) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole
PubChem CID144604031
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole
SMILESC=C/C(=C(\C=C/C)OC(F)(F)F)c1cc(C)on1
InChIInChI=1S/C12H12F3NO2/c1-4-6-11(17-12(13,14)15)9(5-2)10-7-8(3)18-16-10/h4-7H,2H2,1,3H3/b6-4-,11-9-
InChIKeyDTTIYMPETCDSBS-MJCCWDFWSA-N
XLogP3.99
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole (CID 144604031) is 5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole is C=C/C(=C(\C=C/C)OC(F)(F)F)c1cc(C)on1.
What is the InChIKey of 5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole?
The InChIKey is DTTIYMPETCDSBS-MJCCWDFWSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-4-6-11(17-12(13,14)15)9(5-2)10-7-8(3)18-16-10/h4-7H,2H2,1,3H3/b6-4-,11-9-.
What are the key properties of 5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole?
5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole has a molecular weight of 259.23 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(3Z,5Z)-4-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]-1,2-oxazole is sourced from PubChem (CID 144604031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).