4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

C16H18F3NO2 — CID 18416674

IUPAC4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESCCCCCOCc1coc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H18F3NO2/c1-2-3-4-8-21-10-14-11-22-15(20-14)12-6-5-7-13(9-12)16(17,18)19/h5-7,9,11H,2-4,8,10H2,1H3
InChIKeyXKFQIBRSVYLTAZ-UHFFFAOYSA-N
MW313.32 g/mol
LogP5.07
Rot. Bonds7

About 4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 18416674) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
PubChem CID18416674
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESCCCCCOCc1coc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H18F3NO2/c1-2-3-4-8-21-10-14-11-22-15(20-14)12-6-5-7-13(9-12)16(17,18)19/h5-7,9,11H,2-4,8,10H2,1H3
InChIKeyXKFQIBRSVYLTAZ-UHFFFAOYSA-N
XLogP5.07
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.32
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole (CID 18416674) is 4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole is CCCCCOCc1coc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The InChIKey is XKFQIBRSVYLTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-2-3-4-8-21-10-14-11-22-15(20-14)12-6-5-7-13(9-12)16(17,18)19/h5-7,9,11H,2-4,8,10H2,1H3.
What are the key properties of 4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 313.32 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 18416674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).