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

C15H12BrFN2O2 — CID 43486056

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

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

6-[(3-bromo-5-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 43486056) has the molecular formula C15H12BrFN2O2 and a molecular weight of 351.18 g/mol. Its IUPAC name is 6-[(3-bromo-5-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3-bromo-5-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID43486056
Molecular FormulaC15H12BrFN2O2
Molecular Weight351.18 g/mol
Exact Mass350.01
IUPAC Name6-[(3-bromo-5-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(c1cc(F)cc(Br)c1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C15H12BrFN2O2/c1-18-14(9-4-10(16)7-11(17)5-9)8-2-3-12-13(6-8)21-15(20)19-12/h2-7,14,18H,1H3,(H,19,20)
InChIKeyBVMIQRZYUMONED-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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Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-5-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3-bromo-5-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one (CID 43486056) is 6-[(3-bromo-5-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3-bromo-5-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3-bromo-5-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one is CNC(c1cc(F)cc(Br)c1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[(3-bromo-5-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is BVMIQRZYUMONED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O2/c1-18-14(9-4-10(16)7-11(17)5-9)8-2-3-12-13(6-8)21-15(20)19-12/h2-7,14,18H,1H3,(H,19,20).
What are the key properties of 6-[(3-bromo-5-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
6-[(3-bromo-5-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-[(3-bromo-5-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 43486056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).