3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide

C25H30F3NO3 — CID 23114236

IUPAC3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide
SMILESCc1c(NC(=O)CC(C)(C)C)cc2c(c1C)OC(C)(C)C2c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H30F3NO3/c1-14-15(2)22-17(12-18(14)29-20(30)13-23(3,4)5)21(24(6,7)32-22)16-10-8-9-11-19(16)31-25(26,27)28/h8-12,21H,13H2,1-7H3,(H,29,30)
InChIKeyKLSIPWBMXXKLJU-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.88
Rot. Bonds4

About 3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide

3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide (PubChem CID 23114236) has the molecular formula C25H30F3NO3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide
PubChem CID23114236
Molecular FormulaC25H30F3NO3
Molecular Weight449.51 g/mol
Exact Mass449.22
IUPAC Name3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide
SMILESCc1c(NC(=O)CC(C)(C)C)cc2c(c1C)OC(C)(C)C2c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H30F3NO3/c1-14-15(2)22-17(12-18(14)29-20(30)13-23(3,4)5)21(24(6,7)32-22)16-10-8-9-11-19(16)31-25(26,27)28/h8-12,21H,13H2,1-7H3,(H,29,30)
InChIKeyKLSIPWBMXXKLJU-UHFFFAOYSA-N
XLogP6.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide (CID 23114236) is 3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide is Cc1c(NC(=O)CC(C)(C)C)cc2c(c1C)OC(C)(C)C2c1ccccc1OC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide?
The InChIKey is KLSIPWBMXXKLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO3/c1-14-15(2)22-17(12-18(14)29-20(30)13-23(3,4)5)21(24(6,7)32-22)16-10-8-9-11-19(16)31-25(26,27)28/h8-12,21H,13H2,1-7H3,(H,29,30).
What are the key properties of 3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide?
3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide has a molecular weight of 449.51 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2,2,6,7-tetramethyl-3-[2-(trifluoromethoxy)phenyl]-3H-1-benzofuran-5-yl]butanamide is sourced from PubChem (CID 23114236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).