1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid

C12H11F2NO3 — CID 171855291

IUPAC1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C(F)(F)c2ccccc2)C1
InChIInChI=1S/C12H11F2NO3/c13-12(14,9-4-2-1-3-5-9)11(18)15-6-8(7-15)10(16)17/h1-5,8H,6-7H2,(H,16,17)
InChIKeyPRYBLOPEOXBBEC-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.32
Rot. Bonds3

About 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid

1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid (PubChem CID 171855291) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid
PubChem CID171855291
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C(F)(F)c2ccccc2)C1
InChIInChI=1S/C12H11F2NO3/c13-12(14,9-4-2-1-3-5-9)11(18)15-6-8(7-15)10(16)17/h1-5,8H,6-7H2,(H,16,17)
InChIKeyPRYBLOPEOXBBEC-UHFFFAOYSA-N
XLogP1.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid (CID 171855291) is 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid is O=C(O)C1CN(C(=O)C(F)(F)c2ccccc2)C1.
What is the InChIKey of 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid?
The InChIKey is PRYBLOPEOXBBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-12(14,9-4-2-1-3-5-9)11(18)15-6-8(7-15)10(16)17/h1-5,8H,6-7H2,(H,16,17).
What are the key properties of 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid?
1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid has a molecular weight of 255.22 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 171855291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).