2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide

C12H12F3NO2 — CID 174324890

IUPAC2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide
SMILESO=C(N[C@@H](C=Cc1ccccc1)CO)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)11(18)16-10(8-17)7-6-9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,16,18)/t10-/m0/s1
InChIKeyYKBODMJWAQQRPE-JTQLQIEISA-N
MW259.23 g/mol
LogP1.74
Rot. Bonds4

About 2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide

2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide (PubChem CID 174324890) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide
PubChem CID174324890
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide
SMILESO=C(N[C@@H](C=Cc1ccccc1)CO)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)11(18)16-10(8-17)7-6-9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,16,18)/t10-/m0/s1
InChIKeyYKBODMJWAQQRPE-JTQLQIEISA-N
XLogP1.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide (CID 174324890) is 2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide is O=C(N[C@@H](C=Cc1ccccc1)CO)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide?
The InChIKey is YKBODMJWAQQRPE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)11(18)16-10(8-17)7-6-9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,16,18)/t10-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide?
2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide has a molecular weight of 259.23 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S)-1-hydroxy-4-phenylbut-3-en-2-yl]acetamide is sourced from PubChem (CID 174324890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).