2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide

C11H10F3NO2 — CID 14650569

IUPAC2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide
SMILESO=C(NCC1OC1c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c12-11(13,14)10(16)15-6-8-9(17-8)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,15,16)
InChIKeyMDBSHMSJKUDFAW-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.80
Rot. Bonds3

About 2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide

2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide (PubChem CID 14650569) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide
PubChem CID14650569
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide
SMILESO=C(NCC1OC1c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c12-11(13,14)10(16)15-6-8-9(17-8)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,15,16)
InChIKeyMDBSHMSJKUDFAW-UHFFFAOYSA-N
XLogP1.80
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide (CID 14650569) is 2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide is O=C(NCC1OC1c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide?
The InChIKey is MDBSHMSJKUDFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c12-11(13,14)10(16)15-6-8-9(17-8)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,15,16).
What are the key properties of 2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide?
2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide has a molecular weight of 245.20 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(3-phenyloxiran-2-yl)methyl]acetamide is sourced from PubChem (CID 14650569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).