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

C9H8F2N2O3 — CID 169308384

IUPAC4-(difluoromethyl)-2-(2-isocyanopropan-2-yl)-1,3-oxazole-5-carboxylic acid
SMILES[C-]#[N+]C(C)(C)c1nc(C(F)F)c(C(=O)O)o1
InChIInChI=1S/C9H8F2N2O3/c1-9(2,12-3)8-13-4(6(10)11)5(16-8)7(14)15/h6H,1-2H3,(H,14,15)
InChIKeyWVRDMFJICMXKKL-UHFFFAOYSA-N
MW230.17 g/mol
LogP2.46
Rot. Bonds3

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

4-(difluoromethyl)-2-(2-isocyanopropan-2-yl)-1,3-oxazole-5-carboxylic acid (PubChem CID 169308384) has the molecular formula C9H8F2N2O3 and a molecular weight of 230.17 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(2-isocyanopropan-2-yl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(2-isocyanopropan-2-yl)-1,3-oxazole-5-carboxylic acid
PubChem CID169308384
Molecular FormulaC9H8F2N2O3
Molecular Weight230.17 g/mol
Exact Mass230.05
IUPAC Name4-(difluoromethyl)-2-(2-isocyanopropan-2-yl)-1,3-oxazole-5-carboxylic acid
SMILES[C-]#[N+]C(C)(C)c1nc(C(F)F)c(C(=O)O)o1
InChIInChI=1S/C9H8F2N2O3/c1-9(2,12-3)8-13-4(6(10)11)5(16-8)7(14)15/h6H,1-2H3,(H,14,15)
InChIKeyWVRDMFJICMXKKL-UHFFFAOYSA-N
XLogP2.46
TPSA67.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(2-isocyanopropan-2-yl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(2-isocyanopropan-2-yl)-1,3-oxazole-5-carboxylic acid (CID 169308384) is 4-(difluoromethyl)-2-(2-isocyanopropan-2-yl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(2-isocyanopropan-2-yl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(2-isocyanopropan-2-yl)-1,3-oxazole-5-carboxylic acid is [C-]#[N+]C(C)(C)c1nc(C(F)F)c(C(=O)O)o1.
What is the InChIKey of 4-(difluoromethyl)-2-(2-isocyanopropan-2-yl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is WVRDMFJICMXKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O3/c1-9(2,12-3)8-13-4(6(10)11)5(16-8)7(14)15/h6H,1-2H3,(H,14,15).
What are the key properties of 4-(difluoromethyl)-2-(2-isocyanopropan-2-yl)-1,3-oxazole-5-carboxylic acid?
4-(difluoromethyl)-2-(2-isocyanopropan-2-yl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 230.17 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(2-isocyanopropan-2-yl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 169308384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).