6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one

C15H12BrFN2O2 — CID 43486083

IUPAC6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(c1ccc2[nH]c(=O)oc2c1)c1cc(Br)ccc1F
InChIInChI=1S/C15H12BrFN2O2/c1-18-14(10-7-9(16)3-4-11(10)17)8-2-5-12-13(6-8)21-15(20)19-12/h2-7,14,18H,1H3,(H,19,20)
InChIKeyRETZGTXQMOPOGQ-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.33
Rot. Bonds3

About 6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one

6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 43486083) has the molecular formula C15H12BrFN2O2 and a molecular weight of 351.18 g/mol. Its IUPAC name is 6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID43486083
Molecular FormulaC15H12BrFN2O2
Molecular Weight351.18 g/mol
Exact Mass350.01
IUPAC Name6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(c1ccc2[nH]c(=O)oc2c1)c1cc(Br)ccc1F
InChIInChI=1S/C15H12BrFN2O2/c1-18-14(10-7-9(16)3-4-11(10)17)8-2-5-12-13(6-8)21-15(20)19-12/h2-7,14,18H,1H3,(H,19,20)
InChIKeyRETZGTXQMOPOGQ-UHFFFAOYSA-N
XLogP3.33
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[amino-(5-bromo-2-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322329
6-[(3,5-difluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486093
6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 107096405
6-[furan-2-yl(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486043
6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79756906
6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 61084408
6-[(3-methoxyphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486103
1-(5-bromo-2-fluorophenyl)-1-(3-bromo-4-methoxyphenyl)-N-methylmethanamine
CID 43479930
6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 115368865
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
3-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-N-methylaniline
CID 116951972
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one (CID 43486083) is 6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one is CNC(c1ccc2[nH]c(=O)oc2c1)c1cc(Br)ccc1F.
What is the InChIKey of 6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is RETZGTXQMOPOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O2/c1-18-14(10-7-9(16)3-4-11(10)17)8-2-5-12-13(6-8)21-15(20)19-12/h2-7,14,18H,1H3,(H,19,20).
What are the key properties of 6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 351.18 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 43486083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).