N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane

C20H21F4NO3 — CID 156827594

IUPACN-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane
SMILESCC.O=CCC(Oc1ccc(F)c(C(F)(F)F)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H15F4NO3.C2H6/c19-15-7-6-13(10-14(15)18(20,21)22)26-16(8-9-24)17(25)23-11-12-4-2-1-3-5-12;1-2/h1-7,9-10,16H,8,11H2,(H,23,25);1-2H3
InChIKeyNROGFPVLNJFKSC-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.52
Rot. Bonds7

About N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane

N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane (PubChem CID 156827594) has the molecular formula C20H21F4NO3 and a molecular weight of 399.38 g/mol. Its IUPAC name is N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane.

Molecular Properties

Compound NameN-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane
PubChem CID156827594
Molecular FormulaC20H21F4NO3
Molecular Weight399.38 g/mol
Exact Mass399.15
IUPAC NameN-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane
SMILESCC.O=CCC(Oc1ccc(F)c(C(F)(F)F)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H15F4NO3.C2H6/c19-15-7-6-13(10-14(15)18(20,21)22)26-16(8-9-24)17(25)23-11-12-4-2-1-3-5-12;1-2/h1-7,9-10,16H,8,11H2,(H,23,25);1-2H3
InChIKeyNROGFPVLNJFKSC-UHFFFAOYSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetamide
CID 15712996
N-benzyl-2-(4-chlorophenoxy)butanamide
CID 13232190
2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride
CID 14391759
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-4-ylmethyl)butanamide
CID 13342513
ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
CID 168869982
N-benzyl-2-(3-chlorophenoxy)butanamide
CID 13232174
methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate
CID 102746818
N-benzyl-2-(3-methoxyphenoxy)butanamide
CID 13206446
(2S)-N-[(4-chlorophenyl)methyl]-2-naphthalen-2-yloxybutanamide
CID 99131305
(2R)-N-(benzylcarbamoyl)-2-(3,4-difluorophenoxy)propanamide
CID 8578127
(2S)-2-amino-3-phenyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 119315068
(2R)-N-benzyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100771364

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane?
The IUPAC name of N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane (CID 156827594) is N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane.
What is the SMILES notation for N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane?
The canonical SMILES for N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane is CC.O=CCC(Oc1ccc(F)c(C(F)(F)F)c1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane?
The InChIKey is NROGFPVLNJFKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO3.C2H6/c19-15-7-6-13(10-14(15)18(20,21)22)26-16(8-9-24)17(25)23-11-12-4-2-1-3-5-12;1-2/h1-7,9-10,16H,8,11H2,(H,23,25);1-2H3.
What are the key properties of N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane?
N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane has a molecular weight of 399.38 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane is sourced from PubChem (CID 156827594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).