N'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide

C20H21F3N2O3 — CID 71894653

IUPACN'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O3/c1-11-7-14-15(9-19(2,3)10-16(14)28-11)25-18(27)17(26)24-13-6-4-5-12(8-13)20(21,22)23/h4-8,15H,9-10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyVBMCJTUHBYVPTQ-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.38
Rot. Bonds2

About N'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide

N'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide (PubChem CID 71894653) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is N'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide.

Molecular Properties

Compound NameN'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide
PubChem CID71894653
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC NameN'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O3/c1-11-7-14-15(9-19(2,3)10-16(14)28-11)25-18(27)17(26)24-13-6-4-5-12(8-13)20(21,22)23/h4-8,15H,9-10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyVBMCJTUHBYVPTQ-UHFFFAOYSA-N
XLogP4.38
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide?
The IUPAC name of N'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide (CID 71894653) is N'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide.
What is the SMILES notation for N'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide?
The canonical SMILES for N'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide is Cc1cc2c(o1)CC(C)(C)CC2NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide?
The InChIKey is VBMCJTUHBYVPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-11-7-14-15(9-19(2,3)10-16(14)28-11)25-18(27)17(26)24-13-6-4-5-12(8-13)20(21,22)23/h4-8,15H,9-10H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide?
N'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide has a molecular weight of 394.39 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(trifluoromethyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)oxamide is sourced from PubChem (CID 71894653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).