5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one

C14H9BrF2N2O2 — CID 106263955

IUPAC5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one
SMILESNc1ccc2oc(=O)n(Cc3c(F)ccc(Br)c3F)c2c1
InChIInChI=1S/C14H9BrF2N2O2/c15-9-2-3-10(16)8(13(9)17)6-19-11-5-7(18)1-4-12(11)21-14(19)20/h1-5H,6,18H2
InChIKeyLSXRKOTYUPHVJU-UHFFFAOYSA-N
MW355.14 g/mol
LogP3.27
Rot. Bonds2

About 5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one

5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 106263955) has the molecular formula C14H9BrF2N2O2 and a molecular weight of 355.14 g/mol. Its IUPAC name is 5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID106263955
Molecular FormulaC14H9BrF2N2O2
Molecular Weight355.14 g/mol
Exact Mass353.98
IUPAC Name5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one
SMILESNc1ccc2oc(=O)n(Cc3c(F)ccc(Br)c3F)c2c1
InChIInChI=1S/C14H9BrF2N2O2/c15-9-2-3-10(16)8(13(9)17)6-19-11-5-7(18)1-4-12(11)21-14(19)20/h1-5H,6,18H2
InChIKeyLSXRKOTYUPHVJU-UHFFFAOYSA-N
XLogP3.27
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-(1,2-oxazol-4-ylmethyl)-1,3-benzoxazol-2-one
CID 60871491
4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 43447883
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 106269745
1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroindol-6-amine
CID 106264340
1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroindol-5-amine
CID 106264339
2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 106264362
1-(5-amino-2-bromophenyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272753
6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one
CID 114166631
1-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-7-amine
CID 106264354
5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724661
3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
CID 52941448
5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724662

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one (CID 106263955) is 5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one is Nc1ccc2oc(=O)n(Cc3c(F)ccc(Br)c3F)c2c1.
What is the InChIKey of 5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is LSXRKOTYUPHVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2O2/c15-9-2-3-10(16)8(13(9)17)6-19-11-5-7(18)1-4-12(11)21-14(19)20/h1-5H,6,18H2.
What are the key properties of 5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one?
5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 355.14 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 106263955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).