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

C15H12BrFN2O2 — CID 107950552

IUPAC6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(N)c3cccc(Br)c3F)ccc21
InChIInChI=1S/C15H12BrFN2O2/c1-19-11-6-5-8(7-12(11)21-15(19)20)14(18)9-3-2-4-10(16)13(9)17/h2-7,14H,18H2,1H3
InChIKeyNBGBIZUEDBLRMZ-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.08
Rot. Bonds2

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

6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 107950552) has the molecular formula C15H12BrFN2O2 and a molecular weight of 351.18 g/mol. Its IUPAC name is 6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID107950552
Molecular FormulaC15H12BrFN2O2
Molecular Weight351.18 g/mol
Exact Mass350.01
IUPAC Name6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(N)c3cccc(Br)c3F)ccc21
InChIInChI=1S/C15H12BrFN2O2/c1-19-11-6-5-8(7-12(11)21-15(19)20)14(18)9-3-2-4-10(16)13(9)17/h2-7,14H,18H2,1H3
InChIKeyNBGBIZUEDBLRMZ-UHFFFAOYSA-N
XLogP3.08
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
CID 107958845
6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62275350
6-[amino-(5-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 114820197
6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298968
6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 103220300
6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932681
(3-bromo-2-fluorophenyl)-(3,5-difluorophenyl)methanamine
CID 106645435
6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 107958846
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
(4-bromo-3,5-dimethylphenyl)-(3-bromo-2-fluorophenyl)methanamine
CID 106646192
(3-bromo-2-fluorophenyl)-(4-tert-butylphenyl)methanamine
CID 106648227
(3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 106647644

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 107950552) is 6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(N)c3cccc(Br)c3F)ccc21.
What is the InChIKey of 6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is NBGBIZUEDBLRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O2/c1-19-11-6-5-8(7-12(11)21-15(19)20)14(18)9-3-2-4-10(16)13(9)17/h2-7,14H,18H2,1H3.
What are the key properties of 6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 351.18 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 107950552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).