(2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide

C12H12F3NO2 — CID 87994632

IUPAC(2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@]1(C(F)(F)F)CO1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)11(8-18-11)10(17)16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)/t11-/m1/s1
InChIKeyWBIZPXISRVFIOM-LLVKDONJSA-N
MW259.23 g/mol
LogP1.68
Rot. Bonds4

About (2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide

(2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide (PubChem CID 87994632) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is (2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide
PubChem CID87994632
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name(2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@]1(C(F)(F)F)CO1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)11(8-18-11)10(17)16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)/t11-/m1/s1
InChIKeyWBIZPXISRVFIOM-LLVKDONJSA-N
XLogP1.68
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.68
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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Related Compounds

N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58853713
(5S)-5-methyl-3-phenyl-N-(2-phenylethyl)-4H-1,2-oxazole-5-carboxamide
CID 97465490
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
2,2-dichloro-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 2832401
1-N'-(2-tert-butylphenyl)-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977143
1-N'-cyclopropyl-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108970621
molecular hydrogen;2-phenylethylcarbamic acid
CID 145072858
2-phenylethylcarbamothioic S-acid
CID 11116669
1-(N'-hydroxycarbamimidoyl)-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 76920459
1-(4-acetylpiperazine-1-carbonyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 108974430
4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2941015
N-(2-phenylethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 24654315

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide?
The IUPAC name of (2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide (CID 87994632) is (2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide?
The canonical SMILES for (2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide is O=C(NCCc1ccccc1)[C@@]1(C(F)(F)F)CO1.
What is the InChIKey of (2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide?
The InChIKey is WBIZPXISRVFIOM-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)11(8-18-11)10(17)16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide?
(2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide has a molecular weight of 259.23 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide is sourced from PubChem (CID 87994632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).