3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid

C9H6FNO3 — CID 84665859

IUPAC3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(CF)noc2c1
InChIInChI=1S/C9H6FNO3/c10-4-7-6-2-1-5(9(12)13)3-8(6)14-11-7/h1-3H,4H2,(H,12,13)
InChIKeyGZTZOUKAMPZSLU-UHFFFAOYSA-N
MW195.15 g/mol
LogP2.00
Rot. Bonds2

About 3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid

3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid (PubChem CID 84665859) has the molecular formula C9H6FNO3 and a molecular weight of 195.15 g/mol. Its IUPAC name is 3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid
PubChem CID84665859
Molecular FormulaC9H6FNO3
Molecular Weight195.15 g/mol
Exact Mass195.03
IUPAC Name3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(CF)noc2c1
InChIInChI=1S/C9H6FNO3/c10-4-7-6-2-1-5(9(12)13)3-8(6)14-11-7/h1-3H,4H2,(H,12,13)
InChIKeyGZTZOUKAMPZSLU-UHFFFAOYSA-N
XLogP2.00
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid
CID 105457090
3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid
CID 84688135
3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid
CID 108804310
3,4-bis(fluoromethyl)benzoic acid
CID 67445489
2-methyl-4-oxochromene-7-carboxylic acid
CID 166609828
3-methyl-1-benzofuran-6-carboxylic acid
CID 69362460
methyl 3-methyl-1,2-benzoxazole-6-carboxylate
CID 22610095
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
8-fluoro-6-oxobenzo[c]chromene-3-carboxylic acid
CID 151070737
6-oxobenzo[c]chromene-3-carboxylic acid
CID 20530939
3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid
CID 117177757
4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid
CID 108794325

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid?
The IUPAC name of 3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid (CID 84665859) is 3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid?
The canonical SMILES for 3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2c(CF)noc2c1.
What is the InChIKey of 3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid?
The InChIKey is GZTZOUKAMPZSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO3/c10-4-7-6-2-1-5(9(12)13)3-8(6)14-11-7/h1-3H,4H2,(H,12,13).
What are the key properties of 3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid?
3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid has a molecular weight of 195.15 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 84665859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).