N-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide

C13H14F3NO2 — CID 142804210

IUPACN-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide
SMILESCCc1ccc(C(C)=O)cc1CNC(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-3-9-4-5-10(8(2)18)6-11(9)7-17-12(19)13(14,15)16/h4-6H,3,7H2,1-2H3,(H,17,19)
InChIKeyNSJWQHOJIHJLOG-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.63
Rot. Bonds4

About N-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide

N-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 142804210) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is N-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide
PubChem CID142804210
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC NameN-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide
SMILESCCc1ccc(C(C)=O)cc1CNC(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-3-9-4-5-10(8(2)18)6-11(9)7-17-12(19)13(14,15)16/h4-6H,3,7H2,1-2H3,(H,17,19)
InChIKeyNSJWQHOJIHJLOG-UHFFFAOYSA-N
XLogP2.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide (CID 142804210) is N-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide is CCc1ccc(C(C)=O)cc1CNC(=O)C(F)(F)F.
What is the InChIKey of N-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is NSJWQHOJIHJLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-3-9-4-5-10(8(2)18)6-11(9)7-17-12(19)13(14,15)16/h4-6H,3,7H2,1-2H3,(H,17,19).
What are the key properties of N-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide?
N-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 273.25 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-acetyl-2-ethylphenyl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 142804210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).