6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one

C15H12F2N2O2 — CID 82797093

IUPAC6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(F)c(C(N)c2ccc3[nH]c(=O)oc3c2)c1F
InChIInChI=1S/C15H12F2N2O2/c1-7-2-4-9(16)12(13(7)17)14(18)8-3-5-10-11(6-8)21-15(20)19-10/h2-6,14H,18H2,1H3,(H,19,20)
InChIKeySMGPRQBEUQSUJQ-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.76
Rot. Bonds2

About 6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one

6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 82797093) has the molecular formula C15H12F2N2O2 and a molecular weight of 290.27 g/mol. Its IUPAC name is 6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID82797093
Molecular FormulaC15H12F2N2O2
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(F)c(C(N)c2ccc3[nH]c(=O)oc3c2)c1F
InChIInChI=1S/C15H12F2N2O2/c1-7-2-4-9(16)12(13(7)17)14(18)8-3-5-10-11(6-8)21-15(20)19-10/h2-6,14H,18H2,1H3,(H,19,20)
InChIKeySMGPRQBEUQSUJQ-UHFFFAOYSA-N
XLogP2.76
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[amino-(2,4,5-trimethylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 65151595
6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
6-[amino-(5-bromo-2-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322329
6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 62918869
6-[amino-(3-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140007
6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114819848
6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 65237791
4-fluoro-5-methyl-3H-1,3-benzoxazol-2-one
CID 15675947
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
(3-chloro-4-fluorophenyl)-(2,6-difluoro-3-methylphenyl)methanamine
CID 82822542
6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79756906

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one (CID 82797093) is 6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one is Cc1ccc(F)c(C(N)c2ccc3[nH]c(=O)oc3c2)c1F.
What is the InChIKey of 6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is SMGPRQBEUQSUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O2/c1-7-2-4-9(16)12(13(7)17)14(18)8-3-5-10-11(6-8)21-15(20)19-10/h2-6,14H,18H2,1H3,(H,19,20).
What are the key properties of 6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one?
6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 290.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 82797093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).