2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid

C9H11F2NO3 — CID 84786481

IUPAC2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid
SMILESCc1nc(C(C)C(=O)O)oc1C(C)(F)F
InChIInChI=1S/C9H11F2NO3/c1-4(8(13)14)7-12-5(2)6(15-7)9(3,10)11/h4H,1-3H3,(H,13,14)
InChIKeyNNXIHKWTSLDQQZ-UHFFFAOYSA-N
MW219.19 g/mol
LogP2.28
Rot. Bonds3

About 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid

2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid (PubChem CID 84786481) has the molecular formula C9H11F2NO3 and a molecular weight of 219.19 g/mol. Its IUPAC name is 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid
PubChem CID84786481
Molecular FormulaC9H11F2NO3
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid
SMILESCc1nc(C(C)C(=O)O)oc1C(C)(F)F
InChIInChI=1S/C9H11F2NO3/c1-4(8(13)14)7-12-5(2)6(15-7)9(3,10)11/h4H,1-3H3,(H,13,14)
InChIKeyNNXIHKWTSLDQQZ-UHFFFAOYSA-N
XLogP2.28
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid (CID 84786481) is 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid is Cc1nc(C(C)C(=O)O)oc1C(C)(F)F.
What is the InChIKey of 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is NNXIHKWTSLDQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO3/c1-4(8(13)14)7-12-5(2)6(15-7)9(3,10)11/h4H,1-3H3,(H,13,14).
What are the key properties of 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid?
2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 219.19 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 84786481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).