2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid

C11H9F2NO3 — CID 116838289

IUPAC2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
SMILESCc1nc2cc(CC(F)(F)C(=O)O)ccc2o1
InChIInChI=1S/C11H9F2NO3/c1-6-14-8-4-7(2-3-9(8)17-6)5-11(12,13)10(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyHRWVBYMVYSEQES-UHFFFAOYSA-N
MW241.19 g/mol
LogP2.40
Rot. Bonds3

About 2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid

2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid (PubChem CID 116838289) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is 2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
PubChem CID116838289
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
SMILESCc1nc2cc(CC(F)(F)C(=O)O)ccc2o1
InChIInChI=1S/C11H9F2NO3/c1-6-14-8-4-7(2-3-9(8)17-6)5-11(12,13)10(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyHRWVBYMVYSEQES-UHFFFAOYSA-N
XLogP2.40
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole
CID 116932187
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]carbamic acid
CID 115171032
carbon dioxide;5-ethyl-2-methyl-1,3-benzoxazole
CID 162219580
2-(2-methyl-1,3-benzoxazol-5-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 110773886
2-(2-methyl-1,3-benzoxazol-5-yl)-N-propan-2-ylacetamide
CID 110773772
2,2-difluoro-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid
CID 116838286
3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116930146
3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
CID 112519384
2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid
CID 116927069
N-methyl-N-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115191348
2-(2-methyl-1,3-benzoxazol-5-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110773791

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid (CID 116838289) is 2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid is Cc1nc2cc(CC(F)(F)C(=O)O)ccc2o1.
What is the InChIKey of 2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid?
The InChIKey is HRWVBYMVYSEQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-6-14-8-4-7(2-3-9(8)17-6)5-11(12,13)10(15)16/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid?
2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid has a molecular weight of 241.19 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid is sourced from PubChem (CID 116838289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).