7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one

C14H10BrFN2O3 — CID 43479365

IUPAC7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1Oc1ccc(F)cc1Br)NC(=O)CO2
InChIInChI=1S/C14H10BrFN2O3/c15-8-3-7(16)1-2-11(8)21-12-5-10-13(4-9(12)17)20-6-14(19)18-10/h1-5H,6,17H2,(H,18,19)
InChIKeyFZHYFHYGLSEHHR-UHFFFAOYSA-N
MW353.15 g/mol
LogP3.29
Rot. Bonds2

About 7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one

7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one (PubChem CID 43479365) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is 7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one
PubChem CID43479365
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC Name7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1Oc1ccc(F)cc1Br)NC(=O)CO2
InChIInChI=1S/C14H10BrFN2O3/c15-8-3-7(16)1-2-11(8)21-12-5-10-13(4-9(12)17)20-6-14(19)18-10/h1-5H,6,17H2,(H,18,19)
InChIKeyFZHYFHYGLSEHHR-UHFFFAOYSA-N
XLogP3.29
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-6-(2,5-difluorophenoxy)-4H-1,4-benzoxazin-3-one
CID 63268729
7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479561
7-amino-6-(2,5-dichlorophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479367
7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one
CID 61228361
7-amino-6-(3-chlorophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479385
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
4-bromo-2-(2-bromo-4-fluorophenoxy)-5-fluoroaniline
CID 116736386
7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one
CID 116792304
7-amino-6-(2-chloro-4-fluoroanilino)-4H-1,4-benzoxazin-3-one
CID 43479312
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
4-bromo-2-(2-bromo-4-fluorophenoxy)aniline
CID 65342586
7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one
CID 43479396

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one (CID 43479365) is 7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one is Nc1cc2c(cc1Oc1ccc(F)cc1Br)NC(=O)CO2.
What is the InChIKey of 7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one?
The InChIKey is FZHYFHYGLSEHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c15-8-3-7(16)1-2-11(8)21-12-5-10-13(4-9(12)17)20-6-14(19)18-10/h1-5H,6,17H2,(H,18,19).
What are the key properties of 7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one?
7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one has a molecular weight of 353.15 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43479365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).