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

C14H8BrClFNO2 — CID 61084406

IUPAC6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)c3cc(F)cc(Br)c3)cc2o1
InChIInChI=1S/C14H8BrClFNO2/c15-9-3-8(4-10(17)6-9)13(16)7-1-2-11-12(5-7)20-14(19)18-11/h1-6,13H,(H,18,19)
InChIKeyRJNWZTZHOILDLY-UHFFFAOYSA-N
MW356.58 g/mol
LogP4.35
Rot. Bonds2

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

6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 61084406) has the molecular formula C14H8BrClFNO2 and a molecular weight of 356.58 g/mol. Its IUPAC name is 6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
PubChem CID61084406
Molecular FormulaC14H8BrClFNO2
Molecular Weight356.58 g/mol
Exact Mass354.94
IUPAC Name6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)c3cc(F)cc(Br)c3)cc2o1
InChIInChI=1S/C14H8BrClFNO2/c15-9-3-8(4-10(17)6-9)13(16)7-1-2-11-12(5-7)20-14(19)18-11/h1-6,13H,(H,18,19)
InChIKeyRJNWZTZHOILDLY-UHFFFAOYSA-N
XLogP4.35
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one (CID 61084406) is 6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(Cl)c3cc(F)cc(Br)c3)cc2o1.
What is the InChIKey of 6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is RJNWZTZHOILDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFNO2/c15-9-3-8(4-10(17)6-9)13(16)7-1-2-11-12(5-7)20-14(19)18-11/h1-6,13H,(H,18,19).
What are the key properties of 6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one?
6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 356.58 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 61084406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).