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

C21H20F3NO2 — CID 58929251

IUPACN-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
SMILESCCc1cc(C)ccc1C(=O)c1ccc2c(c1)CCC2NC(=O)C(F)(F)F
InChIInChI=1S/C21H20F3NO2/c1-3-13-10-12(2)4-7-17(13)19(26)15-5-8-16-14(11-15)6-9-18(16)25-20(27)21(22,23)24/h4-5,7-8,10-11,18H,3,6,9H2,1-2H3,(H,25,27)
InChIKeyKNIJTIZYAMYVNG-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.45
Rot. Bonds4

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

N-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide (PubChem CID 58929251) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is N-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
PubChem CID58929251
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC NameN-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
SMILESCCc1cc(C)ccc1C(=O)c1ccc2c(c1)CCC2NC(=O)C(F)(F)F
InChIInChI=1S/C21H20F3NO2/c1-3-13-10-12(2)4-7-17(13)19(26)15-5-8-16-14(11-15)6-9-18(16)25-20(27)21(22,23)24/h4-5,7-8,10-11,18H,3,6,9H2,1-2H3,(H,25,27)
InChIKeyKNIJTIZYAMYVNG-UHFFFAOYSA-N
XLogP4.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide (CID 58929251) is N-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide is CCc1cc(C)ccc1C(=O)c1ccc2c(c1)CCC2NC(=O)C(F)(F)F.
What is the InChIKey of N-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The InChIKey is KNIJTIZYAMYVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2/c1-3-13-10-12(2)4-7-17(13)19(26)15-5-8-16-14(11-15)6-9-18(16)25-20(27)21(22,23)24/h4-5,7-8,10-11,18H,3,6,9H2,1-2H3,(H,25,27).
What are the key properties of N-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
N-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide has a molecular weight of 375.39 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58929251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).