N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide

C14H16F3NO3 — CID 82156457

IUPACN-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)c1ccc(OCC(C)C)c(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-8(2)7-21-12-5-4-10(9(3)19)6-11(12)18-13(20)14(15,16)17/h4-6,8H,7H2,1-3H3,(H,18,20)
InChIKeyDTQDTNPLNYOZTM-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.42
Rot. Bonds5

About N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide

N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 82156457) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide
PubChem CID82156457
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC NameN-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)c1ccc(OCC(C)C)c(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-8(2)7-21-12-5-4-10(9(3)19)6-11(12)18-13(20)14(15,16)17/h4-6,8H,7H2,1-3H3,(H,18,20)
InChIKeyDTQDTNPLNYOZTM-UHFFFAOYSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide (CID 82156457) is N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide is CC(=O)c1ccc(OCC(C)C)c(NC(=O)C(F)(F)F)c1.
What is the InChIKey of N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is DTQDTNPLNYOZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-8(2)7-21-12-5-4-10(9(3)19)6-11(12)18-13(20)14(15,16)17/h4-6,8H,7H2,1-3H3,(H,18,20).
What are the key properties of N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide?
N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 303.28 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 82156457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).