N-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

C11H12F3NO3 — CID 135046209

IUPACN-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC(CO)[C@@H](O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)10(18)15-8(6-16)9(17)7-4-2-1-3-5-7/h1-5,8-9,16-17H,6H2,(H,15,18)/t8?,9-/m0/s1
InChIKeyLPJNCQSUGYGKMQ-GKAPJAKFSA-N
MW263.22 g/mol
LogP0.76
Rot. Bonds4

About N-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

N-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 135046209) has the molecular formula C11H12F3NO3 and a molecular weight of 263.22 g/mol. Its IUPAC name is N-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID135046209
Molecular FormulaC11H12F3NO3
Molecular Weight263.22 g/mol
Exact Mass263.08
IUPAC NameN-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC(CO)[C@@H](O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)10(18)15-8(6-16)9(17)7-4-2-1-3-5-7/h1-5,8-9,16-17H,6H2,(H,15,18)/t8?,9-/m0/s1
InChIKeyLPJNCQSUGYGKMQ-GKAPJAKFSA-N
XLogP0.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (CID 135046209) is N-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is O=C(NC(CO)[C@@H](O)c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is LPJNCQSUGYGKMQ-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H12F3NO3/c12-11(13,14)10(18)15-8(6-16)9(17)7-4-2-1-3-5-7/h1-5,8-9,16-17H,6H2,(H,15,18)/t8?,9-/m0/s1.
What are the key properties of N-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
N-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 263.22 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135046209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).