2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone

C18H20F3NO2 — CID 68990767

IUPAC2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone
SMILESO=C(c1coc(CCCCCCCc2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C18H20F3NO2/c19-18(20,21)17(23)15-13-24-16(22-15)12-8-3-1-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13H,1-3,5,8-9,12H2
InChIKeyOXVLYENHJBMJAM-UHFFFAOYSA-N
MW339.36 g/mol
LogP5.16
Rot. Bonds9

About 2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone

2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone (PubChem CID 68990767) has the molecular formula C18H20F3NO2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone
PubChem CID68990767
Molecular FormulaC18H20F3NO2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone
SMILESO=C(c1coc(CCCCCCCc2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C18H20F3NO2/c19-18(20,21)17(23)15-13-24-16(22-15)12-8-3-1-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13H,1-3,5,8-9,12H2
InChIKeyOXVLYENHJBMJAM-UHFFFAOYSA-N
XLogP5.16
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.36
LogP ≤ 55.16
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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Related Compounds

7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one
CID 91176666
7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one
CID 44554787
2-(2-aminoethyl)-N-(4-phenylbutyl)-1,3-oxazole-4-carboxamide
CID 4596847
N,N-dimethyl-2-(7-phenylheptanoyl)-1,3-oxazole-4-carboxamide
CID 44554786
2,2-difluoro-18-phenyloctadecanoic acid
CID 67701072
2,2-difluoro-14-phenyltetradecanoic acid
CID 67700090
2-(methylaminomethyl)-N-(3-phenylpropyl)-1,3-oxazole-4-carboxamide
CID 3671198
7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-ol
CID 67300739
2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid
CID 82291027
2,2-difluoro-1,5-diphenylpentan-1-one
CID 176909936
2-(aminomethyl)-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 154577366
1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one
CID 91384708

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone (CID 68990767) is 2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone is O=C(c1coc(CCCCCCCc2ccccc2)n1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone?
The InChIKey is OXVLYENHJBMJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO2/c19-18(20,21)17(23)15-13-24-16(22-15)12-8-3-1-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13H,1-3,5,8-9,12H2.
What are the key properties of 2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone?
2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 339.36 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 68990767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).