3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid

C12H12FNO3 — CID 83870285

IUPAC3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nc2ccc(F)cc2o1)C(=O)O
InChIInChI=1S/C12H12FNO3/c1-12(2,11(15)16)6-10-14-8-4-3-7(13)5-9(8)17-10/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyRTRPGJSKNWYTGI-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.62
Rot. Bonds3

About 3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid

3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 83870285) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid
PubChem CID83870285
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nc2ccc(F)cc2o1)C(=O)O
InChIInChI=1S/C12H12FNO3/c1-12(2,11(15)16)6-10-14-8-4-3-7(13)5-9(8)17-10/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyRTRPGJSKNWYTGI-UHFFFAOYSA-N
XLogP2.62
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-fluoro-1,3-benzoxazol-2-yl)butan-2-one
CID 112710878
2-[(6-fluoro-1,3-benzoxazol-2-yl)methoxy]acetic acid
CID 63675428
2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid
CID 81434287
3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117195222
2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid
CID 83859383
1-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpropan-2-amine
CID 64792869
2,2-dimethyl-3-([1,3]oxazolo[5,4-b]pyridin-2-yl)propanoic acid
CID 83859387
(6-fluoro-1,3-benzoxazol-2-yl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate
CID 75516846
2-(6-fluoro-1,3-benzoxazol-2-yl)propan-2-amine
CID 63676578
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 43471005
2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole
CID 82231164

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid (CID 83870285) is 3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1nc2ccc(F)cc2o1)C(=O)O.
What is the InChIKey of 3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is RTRPGJSKNWYTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-12(2,11(15)16)6-10-14-8-4-3-7(13)5-9(8)17-10/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid?
3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 237.23 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 83870285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).