4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one

C11H10ClF2NO2 — CID 68908173

IUPAC4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one
SMILESO=C1COc2c(F)cc(F)cc2N1CCCCl
InChIInChI=1S/C11H10ClF2NO2/c12-2-1-3-15-9-5-7(13)4-8(14)11(9)17-6-10(15)16/h4-5H,1-3,6H2
InChIKeyNFWXVUMGMXBJAI-UHFFFAOYSA-N
MW261.65 g/mol
LogP2.32
Rot. Bonds3

About 4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one

4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one (PubChem CID 68908173) has the molecular formula C11H10ClF2NO2 and a molecular weight of 261.65 g/mol. Its IUPAC name is 4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one
PubChem CID68908173
Molecular FormulaC11H10ClF2NO2
Molecular Weight261.65 g/mol
Exact Mass261.04
IUPAC Name4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one
SMILESO=C1COc2c(F)cc(F)cc2N1CCCCl
InChIInChI=1S/C11H10ClF2NO2/c12-2-1-3-15-9-5-7(13)4-8(14)11(9)17-6-10(15)16/h4-5H,1-3,6H2
InChIKeyNFWXVUMGMXBJAI-UHFFFAOYSA-N
XLogP2.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.65
LogP ≤ 52.32
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)-8-fluoro-1,4-benzoxazin-3-one
CID 68908006
6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one
CID 10216599
4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one
CID 84630179
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
1-(3-chloropropyl)pyrrolidine-2,5-dione
CID 16788086
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 20887617
4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride
CID 141090256
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one?
The IUPAC name of 4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one (CID 68908173) is 4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one is O=C1COc2c(F)cc(F)cc2N1CCCCl.
What is the InChIKey of 4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one?
The InChIKey is NFWXVUMGMXBJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO2/c12-2-1-3-15-9-5-7(13)4-8(14)11(9)17-6-10(15)16/h4-5H,1-3,6H2.
What are the key properties of 4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one?
4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one has a molecular weight of 261.65 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 68908173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).