1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one

C18H16FNO2 — CID 58778344

IUPAC1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(-c2nc3ccc(F)cc3o2)cc1
InChIInChI=1S/C18H16FNO2/c1-11(2)16(21)9-12-3-5-13(6-4-12)18-20-15-8-7-14(19)10-17(15)22-18/h3-8,10-11H,9H2,1-2H3
InChIKeyROQGTEPMBDJGCQ-UHFFFAOYSA-N
MW297.33 g/mol
LogP4.40
Rot. Bonds4

About 1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one

1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one (PubChem CID 58778344) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one
PubChem CID58778344
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(-c2nc3ccc(F)cc3o2)cc1
InChIInChI=1S/C18H16FNO2/c1-11(2)16(21)9-12-3-5-13(6-4-12)18-20-15-8-7-14(19)10-17(15)22-18/h3-8,10-11H,9H2,1-2H3
InChIKeyROQGTEPMBDJGCQ-UHFFFAOYSA-N
XLogP4.40
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one (CID 58778344) is 1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one is CC(C)C(=O)Cc1ccc(-c2nc3ccc(F)cc3o2)cc1.
What is the InChIKey of 1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one?
The InChIKey is ROQGTEPMBDJGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-11(2)16(21)9-12-3-5-13(6-4-12)18-20-15-8-7-14(19)10-17(15)22-18/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one?
1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one has a molecular weight of 297.33 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 58778344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).