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

C15H10BrClFNO2 — CID 107958845

IUPAC6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Cl)c3cccc(Br)c3F)ccc21
InChIInChI=1S/C15H10BrClFNO2/c1-19-11-6-5-8(7-12(11)21-15(19)20)13(17)9-3-2-4-10(16)14(9)18/h2-7,13H,1H3
InChIKeyLHEJGSOTYNAIDU-UHFFFAOYSA-N
MW370.61 g/mol
LogP4.36
Rot. Bonds2

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

6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 107958845) has the molecular formula C15H10BrClFNO2 and a molecular weight of 370.61 g/mol. Its IUPAC name is 6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID107958845
Molecular FormulaC15H10BrClFNO2
Molecular Weight370.61 g/mol
Exact Mass368.96
IUPAC Name6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Cl)c3cccc(Br)c3F)ccc21
InChIInChI=1S/C15H10BrClFNO2/c1-19-11-6-5-8(7-12(11)21-15(19)20)13(17)9-3-2-4-10(16)14(9)18/h2-7,13H,1H3
InChIKeyLHEJGSOTYNAIDU-UHFFFAOYSA-N
XLogP4.36
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 107950552
6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 107958846
6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
CID 65312042
6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 80538786
6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 107964753
6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298968
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62299166
6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62275350
6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299494
6-[hydroxy-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299846
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one (CID 107958845) is 6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(Cl)c3cccc(Br)c3F)ccc21.
What is the InChIKey of 6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is LHEJGSOTYNAIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClFNO2/c1-19-11-6-5-8(7-12(11)21-15(19)20)13(17)9-3-2-4-10(16)14(9)18/h2-7,13H,1H3.
What are the key properties of 6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one?
6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 370.61 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 107958845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).