7-fluoro-4-hexyl-1,4-benzoxazin-3-one

C14H18FNO2 — CID 53364243

IUPAC7-fluoro-4-hexyl-1,4-benzoxazin-3-one
SMILESCCCCCCN1C(=O)COc2cc(F)ccc21
InChIInChI=1S/C14H18FNO2/c1-2-3-4-5-8-16-12-7-6-11(15)9-13(12)18-10-14(16)17/h6-7,9H,2-5,8,10H2,1H3
InChIKeyXJNSPGSCADSZJZ-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.13
Rot. Bonds5

About 7-fluoro-4-hexyl-1,4-benzoxazin-3-one

7-fluoro-4-hexyl-1,4-benzoxazin-3-one (PubChem CID 53364243) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 7-fluoro-4-hexyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-4-hexyl-1,4-benzoxazin-3-one
PubChem CID53364243
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name7-fluoro-4-hexyl-1,4-benzoxazin-3-one
SMILESCCCCCCN1C(=O)COc2cc(F)ccc21
InChIInChI=1S/C14H18FNO2/c1-2-3-4-5-8-16-12-7-6-11(15)9-13(12)18-10-14(16)17/h6-7,9H,2-5,8,10H2,1H3
InChIKeyXJNSPGSCADSZJZ-UHFFFAOYSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.13
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 7-fluoro-4-hexyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-4-hexyl-1,4-benzoxazin-3-one (CID 53364243) is 7-fluoro-4-hexyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-4-hexyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-4-hexyl-1,4-benzoxazin-3-one is CCCCCCN1C(=O)COc2cc(F)ccc21.
What is the InChIKey of 7-fluoro-4-hexyl-1,4-benzoxazin-3-one?
The InChIKey is XJNSPGSCADSZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-2-3-4-5-8-16-12-7-6-11(15)9-13(12)18-10-14(16)17/h6-7,9H,2-5,8,10H2,1H3.
What are the key properties of 7-fluoro-4-hexyl-1,4-benzoxazin-3-one?
7-fluoro-4-hexyl-1,4-benzoxazin-3-one has a molecular weight of 251.30 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-hexyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 53364243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).