2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol

C13H16FNO2 — CID 142210041

IUPAC2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol
SMILESC=C/C(C)=C(F)\C=C\c1nc(C)c(CCO)o1
InChIInChI=1S/C13H16FNO2/c1-4-9(2)11(14)5-6-13-15-10(3)12(17-13)7-8-16/h4-6,16H,1,7-8H2,2-3H3/b6-5+,11-9+
InChIKeyLWJIGZJTSHOPEE-ZMLXFWSASA-N
MW237.27 g/mol
LogP2.96
Rot. Bonds5

About 2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol

2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol (PubChem CID 142210041) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol
PubChem CID142210041
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol
SMILESC=C/C(C)=C(F)\C=C\c1nc(C)c(CCO)o1
InChIInChI=1S/C13H16FNO2/c1-4-9(2)11(14)5-6-13-15-10(3)12(17-13)7-8-16/h4-6,16H,1,7-8H2,2-3H3/b6-5+,11-9+
InChIKeyLWJIGZJTSHOPEE-ZMLXFWSASA-N
XLogP2.96
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
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 2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol?
The IUPAC name of 2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol (CID 142210041) is 2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol.
What is the SMILES notation for 2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol?
The canonical SMILES for 2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol is C=C/C(C)=C(F)\C=C\c1nc(C)c(CCO)o1.
What is the InChIKey of 2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol?
The InChIKey is LWJIGZJTSHOPEE-ZMLXFWSASA-N. The full InChI is InChI=1S/C13H16FNO2/c1-4-9(2)11(14)5-6-13-15-10(3)12(17-13)7-8-16/h4-6,16H,1,7-8H2,2-3H3/b6-5+,11-9+.
What are the key properties of 2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol?
2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol has a molecular weight of 237.27 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol is sourced from PubChem (CID 142210041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).