2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide

C21H22BrF3N2O3 — CID 55778154

IUPAC2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
SMILESCCN(Cc1cccc(NC(=O)C(C)Oc2ccc(C)cc2Br)c1)C(=O)C(F)(F)F
InChIInChI=1S/C21H22BrF3N2O3/c1-4-27(20(29)21(23,24)25)12-15-6-5-7-16(11-15)26-19(28)14(3)30-18-9-8-13(2)10-17(18)22/h5-11,14H,4,12H2,1-3H3,(H,26,28)
InChIKeyNWJURFIPBXLOFI-UHFFFAOYSA-N
MW487.32 g/mol
LogP5.07
Rot. Bonds7

About 2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide

2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide (PubChem CID 55778154) has the molecular formula C21H22BrF3N2O3 and a molecular weight of 487.32 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
PubChem CID55778154
Molecular FormulaC21H22BrF3N2O3
Molecular Weight487.32 g/mol
Exact Mass486.08
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
SMILESCCN(Cc1cccc(NC(=O)C(C)Oc2ccc(C)cc2Br)c1)C(=O)C(F)(F)F
InChIInChI=1S/C21H22BrF3N2O3/c1-4-27(20(29)21(23,24)25)12-15-6-5-7-16(11-15)26-19(28)14(3)30-18-9-8-13(2)10-17(18)22/h5-11,14H,4,12H2,1-3H3,(H,26,28)
InChIKeyNWJURFIPBXLOFI-UHFFFAOYSA-N
XLogP5.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.32
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide with MolForge

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Related Compounds

2-(2,3-dichlorophenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
CID 60557697
(2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide
CID 94809125
(2S)-2-(2-bromo-4-methylphenoxy)-N-(3,4-difluorophenyl)propanamide
CID 8958051
2-(2-bromo-4-methylphenoxy)-N-(2,6-difluorophenyl)propanamide
CID 51236277
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 55873159
N-[[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]methyl]-N-ethyl-2,2,2-trifluoroacetamide
CID 43068641
2-(2-bromo-4-methylphenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46633931
2-(2-bromo-4-methylphenoxy)-N-(2-ethyl-6-methylphenyl)propanamide
CID 55523747
(2S)-2-(2,4-dimethylphenoxy)-N-(3-methylphenyl)propanamide
CID 837580
(2R)-2-(2,4-dimethylphenoxy)-N-(3-methylphenyl)propanamide
CID 837579
N-(4-aminophenyl)-2-(2-bromo-4-methylphenoxy)propanamide
CID 43200099
(2R)-2-(2-bromo-4-methylphenoxy)-N-ethylpropanamide
CID 8643879

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide (CID 55778154) is 2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide is CCN(Cc1cccc(NC(=O)C(C)Oc2ccc(C)cc2Br)c1)C(=O)C(F)(F)F.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide?
The InChIKey is NWJURFIPBXLOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF3N2O3/c1-4-27(20(29)21(23,24)25)12-15-6-5-7-16(11-15)26-19(28)14(3)30-18-9-8-13(2)10-17(18)22/h5-11,14H,4,12H2,1-3H3,(H,26,28).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide?
2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide has a molecular weight of 487.32 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide is sourced from PubChem (CID 55778154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).