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

C15H10BrClFNO2 — CID 107991749

IUPAC6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(Br)c3ccc(Cl)c(F)c3)cc2N1
InChIInChI=1S/C15H10BrClFNO2/c16-15(8-1-3-10(17)11(18)5-8)9-2-4-13-12(6-9)19-14(20)7-21-13/h1-6,15H,7H2,(H,19,20)
InChIKeyVQGHMYQSIQMSGM-UHFFFAOYSA-N
MW370.61 g/mol
LogP4.29
Rot. Bonds2

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

6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 107991749) has the molecular formula C15H10BrClFNO2 and a molecular weight of 370.61 g/mol. Its IUPAC name is 6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID107991749
Molecular FormulaC15H10BrClFNO2
Molecular Weight370.61 g/mol
Exact Mass368.96
IUPAC Name6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(Br)c3ccc(Cl)c(F)c3)cc2N1
InChIInChI=1S/C15H10BrClFNO2/c16-15(8-1-3-10(17)11(18)5-8)9-2-4-13-12(6-9)19-14(20)7-21-13/h1-6,15H,7H2,(H,19,20)
InChIKeyVQGHMYQSIQMSGM-UHFFFAOYSA-N
XLogP4.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 54.29
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-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61096968
6-[bromo-(2,6-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61097571
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61098369
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61081798
N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide
CID 46199761
6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43342936
6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084818
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one
CID 107991530
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61082606

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 107991749) is 6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(Br)c3ccc(Cl)c(F)c3)cc2N1.
What is the InChIKey of 6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VQGHMYQSIQMSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClFNO2/c16-15(8-1-3-10(17)11(18)5-8)9-2-4-13-12(6-9)19-14(20)7-21-13/h1-6,15H,7H2,(H,19,20).
What are the key properties of 6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 370.61 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 107991749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).