2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide

C23H22F3NO2 — CID 19784242

IUPAC2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide
SMILESCc1cc(C)c2c(c1C)OC(C)(C#Cc1ccccc1NC(=O)C(F)(F)F)CC2
InChIInChI=1S/C23H22F3NO2/c1-14-13-15(2)18-10-12-22(4,29-20(18)16(14)3)11-9-17-7-5-6-8-19(17)27-21(28)23(24,25)26/h5-8,13H,10,12H2,1-4H3,(H,27,28)
InChIKeySURHXEJOYWRYLA-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.25
Rot. Bonds1

About 2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide

2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide (PubChem CID 19784242) has the molecular formula C23H22F3NO2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide
PubChem CID19784242
Molecular FormulaC23H22F3NO2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide
SMILESCc1cc(C)c2c(c1C)OC(C)(C#Cc1ccccc1NC(=O)C(F)(F)F)CC2
InChIInChI=1S/C23H22F3NO2/c1-14-13-15(2)18-10-12-22(4,29-20(18)16(14)3)11-9-17-7-5-6-8-19(17)27-21(28)23(24,25)26/h5-8,13H,10,12H2,1-4H3,(H,27,28)
InChIKeySURHXEJOYWRYLA-UHFFFAOYSA-N
XLogP5.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide (CID 19784242) is 2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide is Cc1cc(C)c2c(c1C)OC(C)(C#Cc1ccccc1NC(=O)C(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide?
The InChIKey is SURHXEJOYWRYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO2/c1-14-13-15(2)18-10-12-22(4,29-20(18)16(14)3)11-9-17-7-5-6-8-19(17)27-21(28)23(24,25)26/h5-8,13H,10,12H2,1-4H3,(H,27,28).
What are the key properties of 2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide?
2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide has a molecular weight of 401.43 g/mol, XLogP of 5.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide is sourced from PubChem (CID 19784242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).