N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide

C21H22F3NO — CID 58929245

IUPACN-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
SMILESCCc1cc(C)ccc1Cc1ccc2c(c1)CCC2NC(=O)C(F)(F)F
InChIInChI=1S/C21H22F3NO/c1-3-15-10-13(2)4-6-16(15)11-14-5-8-18-17(12-14)7-9-19(18)25-20(26)21(22,23)24/h4-6,8,10,12,19H,3,7,9,11H2,1-2H3,(H,25,26)
InChIKeyVISBSZOIZKMCFG-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.81
Rot. Bonds4

About N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide

N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide (PubChem CID 58929245) has the molecular formula C21H22F3NO and a molecular weight of 361.41 g/mol. Its IUPAC name is N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
PubChem CID58929245
Molecular FormulaC21H22F3NO
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC NameN-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
SMILESCCc1cc(C)ccc1Cc1ccc2c(c1)CCC2NC(=O)C(F)(F)F
InChIInChI=1S/C21H22F3NO/c1-3-15-10-13(2)4-6-16(15)11-14-5-8-18-17(12-14)7-9-19(18)25-20(26)21(22,23)24/h4-6,8,10,12,19H,3,7,9,11H2,1-2H3,(H,25,26)
InChIKeyVISBSZOIZKMCFG-UHFFFAOYSA-N
XLogP4.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide (CID 58929245) is N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide is CCc1cc(C)ccc1Cc1ccc2c(c1)CCC2NC(=O)C(F)(F)F.
What is the InChIKey of N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The InChIKey is VISBSZOIZKMCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO/c1-3-15-10-13(2)4-6-16(15)11-14-5-8-18-17(12-14)7-9-19(18)25-20(26)21(22,23)24/h4-6,8,10,12,19H,3,7,9,11H2,1-2H3,(H,25,26).
What are the key properties of N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide has a molecular weight of 361.41 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58929245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).