2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole

C17H20F3NO — CID 59248868

IUPAC2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole
SMILESCC(CCCCCc1ccccc1)c1ncc(C(F)(F)F)o1
InChIInChI=1S/C17H20F3NO/c1-13(16-21-12-15(22-16)17(18,19)20)8-4-2-5-9-14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3
InChIKeyWUNGQJSIOMMQBR-UHFFFAOYSA-N
MW311.35 g/mol
LogP5.60
Rot. Bonds7

About 2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole

2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole (PubChem CID 59248868) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole
PubChem CID59248868
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole
SMILESCC(CCCCCc1ccccc1)c1ncc(C(F)(F)F)o1
InChIInChI=1S/C17H20F3NO/c1-13(16-21-12-15(22-16)17(18,19)20)8-4-2-5-9-14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3
InChIKeyWUNGQJSIOMMQBR-UHFFFAOYSA-N
XLogP5.60
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.35
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole?
The IUPAC name of 2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole (CID 59248868) is 2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole.
What is the SMILES notation for 2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole?
The canonical SMILES for 2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole is CC(CCCCCc1ccccc1)c1ncc(C(F)(F)F)o1.
What is the InChIKey of 2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole?
The InChIKey is WUNGQJSIOMMQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO/c1-13(16-21-12-15(22-16)17(18,19)20)8-4-2-5-9-14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3.
What are the key properties of 2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole?
2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole has a molecular weight of 311.35 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-phenylheptan-2-yl)-5-(trifluoromethyl)-1,3-oxazole is sourced from PubChem (CID 59248868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).