6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one

C15H10BrClFNO2 — CID 61096968

IUPAC6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(Br)c3ccc(Cl)cc3F)cc2N1
InChIInChI=1S/C15H10BrClFNO2/c16-15(10-3-2-9(17)6-11(10)18)8-1-4-13-12(5-8)19-14(20)7-21-13/h1-6,15H,7H2,(H,19,20)
InChIKeyZCPWFOARUOKOTJ-UHFFFAOYSA-N
MW370.61 g/mol
LogP4.29
Rot. Bonds2

About 6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one

6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 61096968) has the molecular formula C15H10BrClFNO2 and a molecular weight of 370.61 g/mol. Its IUPAC name is 6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID61096968
Molecular FormulaC15H10BrClFNO2
Molecular Weight370.61 g/mol
Exact Mass368.96
IUPAC Name6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(Br)c3ccc(Cl)cc3F)cc2N1
InChIInChI=1S/C15H10BrClFNO2/c16-15(10-3-2-9(17)6-11(10)18)8-1-4-13-12(5-8)19-14(20)7-21-13/h1-6,15H,7H2,(H,19,20)
InChIKeyZCPWFOARUOKOTJ-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-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 107991749
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one
CID 107991530
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-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61082606
6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43342936
7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63436931
6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61098369
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61081798
6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084818

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 61096968) is 6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(Br)c3ccc(Cl)cc3F)cc2N1.
What is the InChIKey of 6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZCPWFOARUOKOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClFNO2/c16-15(10-3-2-9(17)6-11(10)18)8-1-4-13-12(5-8)19-14(20)7-21-13/h1-6,15H,7H2,(H,19,20).
What are the key properties of 6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
6-[bromo-(4-chloro-2-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-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61096968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).