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

C12H14F3NO2 — CID 23586202

IUPACN-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10-11,18H,7H2,1H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyGTMJJAHOTMEBJF-QWRGUYRKSA-N
MW261.24 g/mol
LogP1.66
Rot. Bonds4

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

N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 23586202) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide
PubChem CID23586202
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC NameN-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10-11,18H,7H2,1H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyGTMJJAHOTMEBJF-QWRGUYRKSA-N
XLogP1.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 23586202) is N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(F)(F)F.
What is the InChIKey of N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The InChIKey is GTMJJAHOTMEBJF-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10-11,18H,7H2,1H3,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide?
N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 261.24 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 23586202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).