7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one

C17H18F3NO2 — CID 44554787

IUPAC7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nc(C(F)(F)F)co1
InChIInChI=1S/C17H18F3NO2/c18-17(19,20)15-12-23-16(21-15)14(22)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2
InChIKeyNLMTVNHTMJTYAC-UHFFFAOYSA-N
MW325.33 g/mol
LogP5.07
Rot. Bonds8

About 7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one

7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one (PubChem CID 44554787) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is 7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one.

Molecular Properties

Compound Name7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one
PubChem CID44554787
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nc(C(F)(F)F)co1
InChIInChI=1S/C17H18F3NO2/c18-17(19,20)15-12-23-16(21-15)14(22)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2
InChIKeyNLMTVNHTMJTYAC-UHFFFAOYSA-N
XLogP5.07
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.33
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 7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one?
The IUPAC name of 7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one (CID 44554787) is 7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one.
What is the SMILES notation for 7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one?
The canonical SMILES for 7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one is O=C(CCCCCCc1ccccc1)c1nc(C(F)(F)F)co1.
What is the InChIKey of 7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one?
The InChIKey is NLMTVNHTMJTYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2/c18-17(19,20)15-12-23-16(21-15)14(22)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2.
What are the key properties of 7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one?
7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one has a molecular weight of 325.33 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one is sourced from PubChem (CID 44554787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).