1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one

C13H15ClFNO2 — CID 166309118

IUPAC1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one
SMILESCC(F)CC(=O)N1CC(C)Oc2c(Cl)cccc21
InChIInChI=1S/C13H15ClFNO2/c1-8(15)6-12(17)16-7-9(2)18-13-10(14)4-3-5-11(13)16/h3-5,8-9H,6-7H2,1-2H3
InChIKeyJIOKWILQXFCNQI-UHFFFAOYSA-N
MW271.72 g/mol
LogP3.20
Rot. Bonds2

About 1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one

1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one (PubChem CID 166309118) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one.

Molecular Properties

Compound Name1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one
PubChem CID166309118
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one
SMILESCC(F)CC(=O)N1CC(C)Oc2c(Cl)cccc21
InChIInChI=1S/C13H15ClFNO2/c1-8(15)6-12(17)16-7-9(2)18-13-10(14)4-3-5-11(13)16/h3-5,8-9H,6-7H2,1-2H3
InChIKeyJIOKWILQXFCNQI-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one?
The IUPAC name of 1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one (CID 166309118) is 1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one.
What is the SMILES notation for 1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one?
The canonical SMILES for 1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one is CC(F)CC(=O)N1CC(C)Oc2c(Cl)cccc21.
What is the InChIKey of 1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one?
The InChIKey is JIOKWILQXFCNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-8(15)6-12(17)16-7-9(2)18-13-10(14)4-3-5-11(13)16/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one?
1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one has a molecular weight of 271.72 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one is sourced from PubChem (CID 166309118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).