2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide

C15H19F3N2O2 — CID 113181280

IUPAC2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide
SMILESCC(=O)N(CC(=O)NCCC(C)C)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H19F3N2O2/c1-9(2)6-7-19-13(22)8-20(10(3)21)12-5-4-11(16)14(17)15(12)18/h4-5,9H,6-8H2,1-3H3,(H,19,22)
InChIKeyZTHHYEPKDGNISM-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.62
Rot. Bonds6

About 2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide

2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide (PubChem CID 113181280) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide
PubChem CID113181280
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide
SMILESCC(=O)N(CC(=O)NCCC(C)C)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H19F3N2O2/c1-9(2)6-7-19-13(22)8-20(10(3)21)12-5-4-11(16)14(17)15(12)18/h4-5,9H,6-8H2,1-3H3,(H,19,22)
InChIKeyZTHHYEPKDGNISM-UHFFFAOYSA-N
XLogP2.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(N-acetyl-2,3,4-trifluoroanilino)-N-butylacetamide
CID 113181217
N-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide
CID 113157515
methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate
CID 113176098
2-(N-acetyl-2-ethylanilino)-N-(3-methylbutyl)acetamide
CID 113169089
2-(N-acetyl-2-bromoanilino)-N-(3-methylbutyl)acetamide
CID 113177811
2-(N-acetyl-5-chloro-2-methoxyanilino)-N-(3-methylbutyl)acetamide
CID 113172837
N-[2-(propan-2-ylcarbamoylamino)ethyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 113064473
N-[2-(N-acetyl-2,3,4-trifluoroanilino)ethyl]-2-(4-chlorophenyl)acetamide
CID 113064446
2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-chloro-4-fluorophenyl)acetamide
CID 113181321
2-(N-acetyl-2,3,4-trifluoroanilino)-N-(2,5-dichlorophenyl)acetamide
CID 113181358
3-(N-acetyl-2,3,4-trifluoroanilino)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 113135240
2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 113181335

Frequently Asked Questions

What is the IUPAC name of 2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide (CID 113181280) is 2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide is CC(=O)N(CC(=O)NCCC(C)C)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide?
The InChIKey is ZTHHYEPKDGNISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-9(2)6-7-19-13(22)8-20(10(3)21)12-5-4-11(16)14(17)15(12)18/h4-5,9H,6-8H2,1-3H3,(H,19,22).
What are the key properties of 2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide?
2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide has a molecular weight of 316.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 113181280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).