2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide

C11H10F3NO2 — CID 2775658

IUPAC2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide
SMILESCC1(C(=O)Nc2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C11H10F3NO2/c1-10(6-17-10)9(16)15-8-4-2-3-7(5-8)11(12,13)14/h2-5H,6H2,1H3,(H,15,16)
InChIKeyKBAIZDIRTZZBAQ-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.43
Rot. Bonds2

About 2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide

2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide (PubChem CID 2775658) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide
PubChem CID2775658
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide
SMILESCC1(C(=O)Nc2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C11H10F3NO2/c1-10(6-17-10)9(16)15-8-4-2-3-7(5-8)11(12,13)14/h2-5H,6H2,1H3,(H,15,16)
InChIKeyKBAIZDIRTZZBAQ-UHFFFAOYSA-N
XLogP2.43
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.43
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-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide?
The IUPAC name of 2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide (CID 2775658) is 2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide.
What is the SMILES notation for 2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide?
The canonical SMILES for 2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide is CC1(C(=O)Nc2cccc(C(F)(F)F)c2)CO1.
What is the InChIKey of 2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide?
The InChIKey is KBAIZDIRTZZBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-10(6-17-10)9(16)15-8-4-2-3-7(5-8)11(12,13)14/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide?
2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide has a molecular weight of 245.20 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(trifluoromethyl)phenyl]oxirane-2-carboxamide is sourced from PubChem (CID 2775658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).