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

C14H11F2NO3 — CID 149038090

IUPAC3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid
SMILESO=C(O)C1CCc2noc(-c3ccc(F)cc3F)c2C1
InChIInChI=1S/C14H11F2NO3/c15-8-2-3-9(11(16)6-8)13-10-5-7(14(18)19)1-4-12(10)17-20-13/h2-3,6-7H,1,4-5H2,(H,18,19)
InChIKeyQHADURLWTZRXQS-UHFFFAOYSA-N
MW279.24 g/mol
LogP2.81
Rot. Bonds2

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

3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid (PubChem CID 149038090) has the molecular formula C14H11F2NO3 and a molecular weight of 279.24 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid
PubChem CID149038090
Molecular FormulaC14H11F2NO3
Molecular Weight279.24 g/mol
Exact Mass279.07
IUPAC Name3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid
SMILESO=C(O)C1CCc2noc(-c3ccc(F)cc3F)c2C1
InChIInChI=1S/C14H11F2NO3/c15-8-2-3-9(11(16)6-8)13-10-5-7(14(18)19)1-4-12(10)17-20-13/h2-3,6-7H,1,4-5H2,(H,18,19)
InChIKeyQHADURLWTZRXQS-UHFFFAOYSA-N
XLogP2.81
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid?
The IUPAC name of 3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid (CID 149038090) is 3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid?
The canonical SMILES for 3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid is O=C(O)C1CCc2noc(-c3ccc(F)cc3F)c2C1.
What is the InChIKey of 3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid?
The InChIKey is QHADURLWTZRXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3/c15-8-2-3-9(11(16)6-8)13-10-5-7(14(18)19)1-4-12(10)17-20-13/h2-3,6-7H,1,4-5H2,(H,18,19).
What are the key properties of 3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid?
3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid has a molecular weight of 279.24 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 149038090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).