4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one

C11H11ClFNO2 — CID 68908006

IUPAC4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one
SMILESO=C1COc2c(F)cccc2N1CCCCl
InChIInChI=1S/C11H11ClFNO2/c12-5-2-6-14-9-4-1-3-8(13)11(9)16-7-10(14)15/h1,3-4H,2,5-7H2
InChIKeyUWIMKJLIZIGFIN-UHFFFAOYSA-N
MW243.66 g/mol
LogP2.18
Rot. Bonds3

About 4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one

4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one (PubChem CID 68908006) has the molecular formula C11H11ClFNO2 and a molecular weight of 243.66 g/mol. Its IUPAC name is 4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one
PubChem CID68908006
Molecular FormulaC11H11ClFNO2
Molecular Weight243.66 g/mol
Exact Mass243.05
IUPAC Name4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one
SMILESO=C1COc2c(F)cccc2N1CCCCl
InChIInChI=1S/C11H11ClFNO2/c12-5-2-6-14-9-4-1-3-8(13)11(9)16-7-10(14)15/h1,3-4H,2,5-7H2
InChIKeyUWIMKJLIZIGFIN-UHFFFAOYSA-N
XLogP2.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one
CID 68908173
8-fluoro-4-methyl-1,4-benzoxazin-3-one
CID 66697398
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one
CID 10216599
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
4-[3-(4-aminopiperidin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 46930439
8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 82229656
2-(2-fluorophenyl)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]acetamide
CID 110729840
1-(5-chloropentyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 43168521
(3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 67076961
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one?
The IUPAC name of 4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one (CID 68908006) is 4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one is O=C1COc2c(F)cccc2N1CCCCl.
What is the InChIKey of 4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one?
The InChIKey is UWIMKJLIZIGFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO2/c12-5-2-6-14-9-4-1-3-8(13)11(9)16-7-10(14)15/h1,3-4H,2,5-7H2.
What are the key properties of 4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one?
4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one has a molecular weight of 243.66 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 68908006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).