5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one

C11H12F2N2O2 — CID 116839450

IUPAC5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one
SMILESCC(C)(N)C(F)(F)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H12F2N2O2/c1-10(2,14)11(12,13)6-3-4-8-7(5-6)15-9(16)17-8/h3-5H,14H2,1-2H3,(H,15,16)
InChIKeyAQLIKNVZOOHTHC-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.95
Rot. Bonds2

About 5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one

5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116839450) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is 5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one
PubChem CID116839450
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one
SMILESCC(C)(N)C(F)(F)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H12F2N2O2/c1-10(2,14)11(12,13)6-3-4-8-7(5-6)15-9(16)17-8/h3-5H,14H2,1-2H3,(H,15,16)
InChIKeyAQLIKNVZOOHTHC-UHFFFAOYSA-N
XLogP1.95
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-hydroxypropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 117283453
5-[cyclopropyl(difluoro)methyl]-3H-1,3-benzoxazol-2-one
CID 116841733
4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile
CID 116840936
N',2-dimethyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propanehydrazide
CID 116847217
1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea
CID 115193194
5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one
CID 115196207
5-amino-3H-1,3-benzoxazol-2-one
CID 26856
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116933612
5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one
CID 116915773
6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 116855628
5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115131689
4-tert-butyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 38466226

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one (CID 116839450) is 5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one is CC(C)(N)C(F)(F)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is AQLIKNVZOOHTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c1-10(2,14)11(12,13)6-3-4-8-7(5-6)15-9(16)17-8/h3-5H,14H2,1-2H3,(H,15,16).
What are the key properties of 5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one?
5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 242.22 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116839450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).