2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide

C13H13F6NO2 — CID 122703321

IUPAC2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
SMILESCC(C)(O)[C@@H](NC(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F6NO2/c1-11(2,22)9(20-10(21)13(17,18)19)7-3-5-8(6-4-7)12(14,15)16/h3-6,9,22H,1-2H3,(H,20,21)/t9-/m0/s1
InChIKeyHFXNAMRWRJVSRY-VIFPVBQESA-N
MW329.24 g/mol
LogP3.20
Rot. Bonds3

About 2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide

2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide (PubChem CID 122703321) has the molecular formula C13H13F6NO2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
PubChem CID122703321
Molecular FormulaC13H13F6NO2
Molecular Weight329.24 g/mol
Exact Mass329.09
IUPAC Name2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
SMILESCC(C)(O)[C@@H](NC(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F6NO2/c1-11(2,22)9(20-10(21)13(17,18)19)7-3-5-8(6-4-7)12(14,15)16/h3-6,9,22H,1-2H3,(H,20,21)/t9-/m0/s1
InChIKeyHFXNAMRWRJVSRY-VIFPVBQESA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 135133777
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-2,2,2-trifluoroacetamide
CID 11097278
N-[cyano-[4-(trifluoromethyl)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 19931244
2-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide
CID 61219595
2,2,3,3-tetrafluoro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 103732673
4-[1-(2,2-dimethylpropanoylamino)-2,2,2-trifluoroethyl]-N-hydroxybenzamide
CID 123303772
N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 115852186
(2R)-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 93280035
2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 43753723
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]acetamide
CID 87216450
2-amino-2-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 60866125
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide (CID 122703321) is 2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide is CC(C)(O)[C@@H](NC(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide?
The InChIKey is HFXNAMRWRJVSRY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13F6NO2/c1-11(2,22)9(20-10(21)13(17,18)19)7-3-5-8(6-4-7)12(14,15)16/h3-6,9,22H,1-2H3,(H,20,21)/t9-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide?
2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide has a molecular weight of 329.24 g/mol, XLogP of 3.20, 3 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-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide is sourced from PubChem (CID 122703321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).