3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid

C11H10FNO3 — CID 84688135

IUPAC3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid
SMILESCC(C)(F)c1noc2ccc(C(=O)O)cc12
InChIInChI=1S/C11H10FNO3/c1-11(2,12)9-7-5-6(10(14)15)3-4-8(7)16-13-9/h3-5H,1-2H3,(H,14,15)
InChIKeyLDXMPEYAHWXARR-UHFFFAOYSA-N
MW223.20 g/mol
LogP2.73
Rot. Bonds2

About 3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid

3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid (PubChem CID 84688135) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid
PubChem CID84688135
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid
SMILESCC(C)(F)c1noc2ccc(C(=O)O)cc12
InChIInChI=1S/C11H10FNO3/c1-11(2,12)9-7-5-6(10(14)15)3-4-8(7)16-13-9/h3-5H,1-2H3,(H,14,15)
InChIKeyLDXMPEYAHWXARR-UHFFFAOYSA-N
XLogP2.73
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid
CID 117293081
3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid
CID 105457090
3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid
CID 84665859
4-methylquinazoline-6-carboxylic acid
CID 84661394
3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid
CID 59828587
3-bromo-2-methyl-1-benzofuran-5-carboxylic acid
CID 69362044
3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid
CID 154984070
3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 17015159
4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
CID 139971015
4-fluoro-3-trimethylsilylbenzoic acid
CID 11736002
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323646
2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357728

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid?
The IUPAC name of 3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid (CID 84688135) is 3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid is CC(C)(F)c1noc2ccc(C(=O)O)cc12.
What is the InChIKey of 3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid?
The InChIKey is LDXMPEYAHWXARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-11(2,12)9-7-5-6(10(14)15)3-4-8(7)16-13-9/h3-5H,1-2H3,(H,14,15).
What are the key properties of 3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid?
3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid has a molecular weight of 223.20 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 84688135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).