2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide

C13H11F6NO3 — CID 129014050

IUPAC2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide
SMILESCN(C[C@H](C(=O)C(F)(F)F)c1cccc(O)c1)C(=O)C(F)(F)F
InChIInChI=1S/C13H11F6NO3/c1-20(11(23)13(17,18)19)6-9(10(22)12(14,15)16)7-3-2-4-8(21)5-7/h2-5,9,21H,6H2,1H3/t9-/m0/s1
InChIKeyIVAGUZACDWFAGR-VIFPVBQESA-N
MW343.22 g/mol
LogP2.63
Rot. Bonds4

About 2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide

2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide (PubChem CID 129014050) has the molecular formula C13H11F6NO3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide
PubChem CID129014050
Molecular FormulaC13H11F6NO3
Molecular Weight343.22 g/mol
Exact Mass343.06
IUPAC Name2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide
SMILESCN(C[C@H](C(=O)C(F)(F)F)c1cccc(O)c1)C(=O)C(F)(F)F
InChIInChI=1S/C13H11F6NO3/c1-20(11(23)13(17,18)19)6-9(10(22)12(14,15)16)7-3-2-4-8(21)5-7/h2-5,9,21H,6H2,1H3/t9-/m0/s1
InChIKeyIVAGUZACDWFAGR-VIFPVBQESA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide with MolForge

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Related Compounds

methyl 3-(dimethylamino)-2-(3-hydroxyphenyl)propanoate
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[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylcarbamic acid
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CID 3029890
3-fluoro-2-(3-hydroxyphenyl)-3-methylbutanoic acid
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(2R)-2-(3-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 11086585
3-[4-(dimethylamino)phenyl]-2-(3-hydroxyphenyl)propanoic acid
CID 83955823
2-(3-hydroxyphenyl)-3-(methylamino)propanoic acid
CID 117243248
methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate
CID 71018559
3-[(2R)-4-(dimethylamino)-3-methylbutan-2-yl]phenol
CID 70853706
3-hydroxy-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60891416
benzene-1,3-diol;2,2,2-trifluoroacetic acid
CID 70611467
ethyl (2R)-2-(3-hydroxyphenyl)-2-[[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]amino]acetate
CID 97219828

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide (CID 129014050) is 2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide is CN(C[C@H](C(=O)C(F)(F)F)c1cccc(O)c1)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide?
The InChIKey is IVAGUZACDWFAGR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11F6NO3/c1-20(11(23)13(17,18)19)6-9(10(22)12(14,15)16)7-3-2-4-8(21)5-7/h2-5,9,21H,6H2,1H3/t9-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide?
2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide has a molecular weight of 343.22 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methyl-N-[(2R)-4,4,4-trifluoro-2-(3-hydroxyphenyl)-3-oxobutyl]acetamide is sourced from PubChem (CID 129014050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).