5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole

C13H16FNO — CID 91492923

IUPAC5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole
SMILESC=C(C)C(F)=CC(=CC)c1oc(C)nc1C
InChIInChI=1S/C13H16FNO/c1-6-11(7-12(14)8(2)3)13-9(4)15-10(5)16-13/h6-7H,2H2,1,3-5H3
InChIKeyPCSWBVFMGLEYOT-UHFFFAOYSA-N
MW221.27 g/mol
LogP4.12
Rot. Bonds3

About 5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole

5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole (PubChem CID 91492923) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole
PubChem CID91492923
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole
SMILESC=C(C)C(F)=CC(=CC)c1oc(C)nc1C
InChIInChI=1S/C13H16FNO/c1-6-11(7-12(14)8(2)3)13-9(4)15-10(5)16-13/h6-7H,2H2,1,3-5H3
InChIKeyPCSWBVFMGLEYOT-UHFFFAOYSA-N
XLogP4.12
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole?
The IUPAC name of 5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole (CID 91492923) is 5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole.
What is the SMILES notation for 5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole?
The canonical SMILES for 5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole is C=C(C)C(F)=CC(=CC)c1oc(C)nc1C.
What is the InChIKey of 5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole?
The InChIKey is PCSWBVFMGLEYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-6-11(7-12(14)8(2)3)13-9(4)15-10(5)16-13/h6-7H,2H2,1,3-5H3.
What are the key properties of 5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole?
5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole has a molecular weight of 221.27 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole is sourced from PubChem (CID 91492923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).