3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole

C9H10FNO — CID 166774866

IUPAC3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole
SMILESC=C(F)/C=C(\CC)c1ccon1
InChIInChI=1S/C9H10FNO/c1-3-8(6-7(2)10)9-4-5-12-11-9/h4-6H,2-3H2,1H3/b8-6+
InChIKeyYZNYPQGZRMAXTN-SOFGYWHQSA-N
MW167.18 g/mol
LogP2.95
Rot. Bonds3

About 3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole

3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole (PubChem CID 166774866) has the molecular formula C9H10FNO and a molecular weight of 167.18 g/mol. Its IUPAC name is 3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole
PubChem CID166774866
Molecular FormulaC9H10FNO
Molecular Weight167.18 g/mol
Exact Mass167.07
IUPAC Name3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole
SMILESC=C(F)/C=C(\CC)c1ccon1
InChIInChI=1S/C9H10FNO/c1-3-8(6-7(2)10)9-4-5-12-11-9/h4-6H,2-3H2,1H3/b8-6+
InChIKeyYZNYPQGZRMAXTN-SOFGYWHQSA-N
XLogP2.95
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 52.95
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 3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole?
The IUPAC name of 3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole (CID 166774866) is 3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole?
The canonical SMILES for 3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole is C=C(F)/C=C(\CC)c1ccon1.
What is the InChIKey of 3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole?
The InChIKey is YZNYPQGZRMAXTN-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H10FNO/c1-3-8(6-7(2)10)9-4-5-12-11-9/h4-6H,2-3H2,1H3/b8-6+.
What are the key properties of 3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole?
3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole has a molecular weight of 167.18 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-5-fluorohexa-3,5-dien-3-yl]-1,2-oxazole is sourced from PubChem (CID 166774866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).