4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide

C13H13F6NO3 — CID 823256

IUPAC4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide
SMILESCOc1ccc(C)cc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO3/c1-7-3-4-9(23-2)8(5-7)20-10(21)6-11(22,12(14,15)16)13(17,18)19/h3-5,22H,6H2,1-2H3,(H,20,21)
InChIKeyLYJLHHFFJXGDPD-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.19
Rot. Bonds4

About 4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide

4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide (PubChem CID 823256) has the molecular formula C13H13F6NO3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide
PubChem CID823256
Molecular FormulaC13H13F6NO3
Molecular Weight345.24 g/mol
Exact Mass345.08
IUPAC Name4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide
SMILESCOc1ccc(C)cc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO3/c1-7-3-4-9(23-2)8(5-7)20-10(21)6-11(22,12(14,15)16)13(17,18)19/h3-5,22H,6H2,1-2H3,(H,20,21)
InChIKeyLYJLHHFFJXGDPD-UHFFFAOYSA-N
XLogP3.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 19578934
N-(2-methoxy-5-methylphenyl)-3-methyl-3-(methylamino)butanamide
CID 110838289
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
N'-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanediamide
CID 108955778
N-(2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60636995
4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide
CID 94270072
N-(2-methoxy-5-methylphenyl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 51283496
ethane;(2-methoxy-5-methylphenyl)urea
CID 142042876
3-(3,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 2684730
N-(2-methoxy-5-methylphenyl)-3-(4-methylanilino)propanamide
CID 109034471
N'-(2-methoxy-5-methylphenyl)-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 108955782

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide (CID 823256) is 4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide is COc1ccc(C)cc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide?
The InChIKey is LYJLHHFFJXGDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO3/c1-7-3-4-9(23-2)8(5-7)20-10(21)6-11(22,12(14,15)16)13(17,18)19/h3-5,22H,6H2,1-2H3,(H,20,21).
What are the key properties of 4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide?
4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide has a molecular weight of 345.24 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide is sourced from PubChem (CID 823256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).