2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

C21H19ClF3NO2 — CID 18861285

IUPAC2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)(C)c1ccc2occ(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1
InChIInChI=1S/C21H19ClF3NO2/c1-20(2,3)13-4-7-18-15(9-13)12(11-28-18)8-19(27)26-14-5-6-17(22)16(10-14)21(23,24)25/h4-7,9-11H,8H2,1-3H3,(H,26,27)
InChIKeyQYRONOKVYHTMEC-UHFFFAOYSA-N
MW409.84 g/mol
LogP6.58
Rot. Bonds3

About 2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 18861285) has the molecular formula C21H19ClF3NO2 and a molecular weight of 409.84 g/mol. Its IUPAC name is 2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID18861285
Molecular FormulaC21H19ClF3NO2
Molecular Weight409.84 g/mol
Exact Mass409.11
IUPAC Name2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)(C)c1ccc2occ(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1
InChIInChI=1S/C21H19ClF3NO2/c1-20(2,3)13-4-7-18-15(9-13)12(11-28-18)8-19(27)26-14-5-6-17(22)16(10-14)21(23,24)25/h4-7,9-11H,8H2,1-3H3,(H,26,27)
InChIKeyQYRONOKVYHTMEC-UHFFFAOYSA-N
XLogP6.58
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.84
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-tert-butyl-1-benzofuran-3-yl)-N-(5-chloro-2-pyridinyl)acetamide
CID 23889660
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]acetamide
CID 23833451
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
2-(5-chloro-1-benzofuran-3-yl)-N-(3,4-dimethylphenyl)acetamide
CID 18860311
2-[4-chloro-3-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 109009821
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-1,3-oxazol-5-yl)acetamide
CID 110680187
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110427091
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,5-dimethylanilino)acetamide
CID 109007487
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 92670451
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(3,5-dimethylphenyl)propanediamide
CID 108953737
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 18861285) is 2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is CC(C)(C)c1ccc2occ(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1.
What is the InChIKey of 2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QYRONOKVYHTMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO2/c1-20(2,3)13-4-7-18-15(9-13)12(11-28-18)8-19(27)26-14-5-6-17(22)16(10-14)21(23,24)25/h4-7,9-11H,8H2,1-3H3,(H,26,27).
What are the key properties of 2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 409.84 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1-benzofuran-3-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18861285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).