2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole

C12H13F2NO — CID 82231164

IUPAC2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole
SMILESCC(C)(C)Cc1nc2cc(F)c(F)cc2o1
InChIInChI=1S/C12H13F2NO/c1-12(2,3)6-11-15-9-4-7(13)8(14)5-10(9)16-11/h4-5H,6H2,1-3H3
InChIKeyFCGQSXCKBLOHNU-UHFFFAOYSA-N
MW225.24 g/mol
LogP3.69
Rot. Bonds1

About 2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole

2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole (PubChem CID 82231164) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole
PubChem CID82231164
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole
SMILESCC(C)(C)Cc1nc2cc(F)c(F)cc2o1
InChIInChI=1S/C12H13F2NO/c1-12(2,3)6-11-15-9-4-7(13)8(14)5-10(9)16-11/h4-5H,6H2,1-3H3
InChIKeyFCGQSXCKBLOHNU-UHFFFAOYSA-N
XLogP3.69
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazole
CID 82231943
5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine
CID 115539596
6-chloro-2-(2,2-dimethylpropyl)-5-methyl-1,3-benzoxazole
CID 82231776
N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methylpropan-2-amine
CID 82720453
2-ethyl-5-fluoro-1,3-benzoxazol-6-amine
CID 70639293
1-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpropan-2-amine
CID 64792869
2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine
CID 82231108
3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid
CID 83870285
5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006
N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 82719835
1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone
CID 165061614
1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine
CID 82720461

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole?
The IUPAC name of 2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole (CID 82231164) is 2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole?
The canonical SMILES for 2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole is CC(C)(C)Cc1nc2cc(F)c(F)cc2o1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole?
The InChIKey is FCGQSXCKBLOHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-12(2,3)6-11-15-9-4-7(13)8(14)5-10(9)16-11/h4-5H,6H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole?
2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole has a molecular weight of 225.24 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole is sourced from PubChem (CID 82231164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).