4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one

C16H13BrFNO2 — CID 79698444

IUPAC4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(Cc2cc(F)cc(Br)c2)C1=O
InChIInChI=1S/C16H13BrFNO2/c1-10-16(20)19(14-4-2-3-5-15(14)21-10)9-11-6-12(17)8-13(18)7-11/h2-8,10H,9H2,1H3
InChIKeyGWAUMLSMAQDPSS-UHFFFAOYSA-N
MW350.19 g/mol
LogP3.90
Rot. Bonds2

About 4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one

4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 79698444) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID79698444
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(Cc2cc(F)cc(Br)c2)C1=O
InChIInChI=1S/C16H13BrFNO2/c1-10-16(20)19(14-4-2-3-5-15(14)21-10)9-11-6-12(17)8-13(18)7-11/h2-8,10H,9H2,1H3
InChIKeyGWAUMLSMAQDPSS-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one (CID 79698444) is 4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(Cc2cc(F)cc(Br)c2)C1=O.
What is the InChIKey of 4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is GWAUMLSMAQDPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c1-10-16(20)19(14-4-2-3-5-15(14)21-10)9-11-6-12(17)8-13(18)7-11/h2-8,10H,9H2,1H3.
What are the key properties of 4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 350.19 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 79698444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).