2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid

C14H12FNO3 — CID 82302091

IUPAC2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)C1CCc2oc(-c3ccccc3F)nc2C1
InChIInChI=1S/C14H12FNO3/c15-10-4-2-1-3-9(10)13-16-11-7-8(14(17)18)5-6-12(11)19-13/h1-4,8H,5-7H2,(H,17,18)
InChIKeyBWZCASCGYHQYQX-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.67
Rot. Bonds2

About 2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid

2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid (PubChem CID 82302091) has the molecular formula C14H12FNO3 and a molecular weight of 261.25 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
PubChem CID82302091
Molecular FormulaC14H12FNO3
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)C1CCc2oc(-c3ccccc3F)nc2C1
InChIInChI=1S/C14H12FNO3/c15-10-4-2-1-3-9(10)13-16-11-7-8(14(17)18)5-6-12(11)19-13/h1-4,8H,5-7H2,(H,17,18)
InChIKeyBWZCASCGYHQYQX-UHFFFAOYSA-N
XLogP2.67
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid (CID 82302091) is 2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid is O=C(O)C1CCc2oc(-c3ccccc3F)nc2C1.
What is the InChIKey of 2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is BWZCASCGYHQYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3/c15-10-4-2-1-3-9(10)13-16-11-7-8(14(17)18)5-6-12(11)19-13/h1-4,8H,5-7H2,(H,17,18).
What are the key properties of 2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 261.25 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 82302091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).