6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one

C15H11ClFNO2 — CID 61084818

IUPAC6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(Cl)c3cccc(F)c3)cc2N1
InChIInChI=1S/C15H11ClFNO2/c16-15(9-2-1-3-11(17)6-9)10-4-5-13-12(7-10)18-14(19)8-20-13/h1-7,15H,8H2,(H,18,19)
InChIKeyKNZYWOBVMJSAHS-UHFFFAOYSA-N
MW291.71 g/mol
LogP3.48
Rot. Bonds2

About 6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one

6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 61084818) has the molecular formula C15H11ClFNO2 and a molecular weight of 291.71 g/mol. Its IUPAC name is 6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID61084818
Molecular FormulaC15H11ClFNO2
Molecular Weight291.71 g/mol
Exact Mass291.05
IUPAC Name6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(Cl)c3cccc(F)c3)cc2N1
InChIInChI=1S/C15H11ClFNO2/c16-15(9-2-1-3-11(17)6-9)10-4-5-13-12(7-10)18-14(19)8-20-13/h1-7,15H,8H2,(H,18,19)
InChIKeyKNZYWOBVMJSAHS-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-fluorophenyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 43486591
6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 61086056
6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084415
6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084623
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[chloro-(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084622
6-[chloro-(3-fluorophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61083566
6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43342936
6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61081798
6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61084137
6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61098369
6-[bromo-(2,6-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61097571

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 61084818) is 6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(Cl)c3cccc(F)c3)cc2N1.
What is the InChIKey of 6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KNZYWOBVMJSAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO2/c16-15(9-2-1-3-11(17)6-9)10-4-5-13-12(7-10)18-14(19)8-20-13/h1-7,15H,8H2,(H,18,19).
What are the key properties of 6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 291.71 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61084818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).