4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid

C9H9F2NO4 — CID 103198884

IUPAC4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(C2CCOC2)nc1C(F)F
InChIInChI=1S/C9H9F2NO4/c10-7(11)5-6(9(13)14)16-8(12-5)4-1-2-15-3-4/h4,7H,1-3H2,(H,13,14)
InChIKeyDMISPEFBQJBBFI-UHFFFAOYSA-N
MW233.17 g/mol
LogP1.81
Rot. Bonds3

About 4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid

4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid (PubChem CID 103198884) has the molecular formula C9H9F2NO4 and a molecular weight of 233.17 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid
PubChem CID103198884
Molecular FormulaC9H9F2NO4
Molecular Weight233.17 g/mol
Exact Mass233.05
IUPAC Name4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(C2CCOC2)nc1C(F)F
InChIInChI=1S/C9H9F2NO4/c10-7(11)5-6(9(13)14)16-8(12-5)4-1-2-15-3-4/h4,7H,1-3H2,(H,13,14)
InChIKeyDMISPEFBQJBBFI-UHFFFAOYSA-N
XLogP1.81
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid (CID 103198884) is 4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid is O=C(O)c1oc(C2CCOC2)nc1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is DMISPEFBQJBBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO4/c10-7(11)5-6(9(13)14)16-8(12-5)4-1-2-15-3-4/h4,7H,1-3H2,(H,13,14).
What are the key properties of 4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid?
4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 233.17 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 103198884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).