6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one

C14H7BrF3NO2 — CID 79756906

IUPAC6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)c3ccc(F)c(F)c3F)cc2o1
InChIInChI=1S/C14H7BrF3NO2/c15-11(7-2-3-8(16)13(18)12(7)17)6-1-4-9-10(5-6)21-14(20)19-9/h1-5,11H,(H,19,20)
InChIKeyDSGVUIXNLZHYQG-UHFFFAOYSA-N
MW358.11 g/mol
LogP4.02
Rot. Bonds2

About 6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one

6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 79756906) has the molecular formula C14H7BrF3NO2 and a molecular weight of 358.11 g/mol. Its IUPAC name is 6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID79756906
Molecular FormulaC14H7BrF3NO2
Molecular Weight358.11 g/mol
Exact Mass356.96
IUPAC Name6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)c3ccc(F)c(F)c3F)cc2o1
InChIInChI=1S/C14H7BrF3NO2/c15-11(7-2-3-8(16)13(18)12(7)17)6-1-4-9-10(5-6)21-14(20)19-9/h1-5,11H,(H,19,20)
InChIKeyDSGVUIXNLZHYQG-UHFFFAOYSA-N
XLogP4.02
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.11
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-[amino-(5-bromo-2-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322329
6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61097763
6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79206387
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-[bromo-(3,5-dimethylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61096755
6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486083
6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098364
6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098959
6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114021640
6-[(2,6-difluorophenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61089170
6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098561
6-[(2-fluoro-3-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 81477930

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one (CID 79756906) is 6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(Br)c3ccc(F)c(F)c3F)cc2o1.
What is the InChIKey of 6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is DSGVUIXNLZHYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF3NO2/c15-11(7-2-3-8(16)13(18)12(7)17)6-1-4-9-10(5-6)21-14(20)19-9/h1-5,11H,(H,19,20).
What are the key properties of 6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one?
6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 358.11 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 79756906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).