2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide

C9H16F3NO2 — CID 86929049

IUPAC2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
SMILESCC(C)C(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-7(2)8(14)13-4-3-5-15-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeySKKNYGZFMXRIGJ-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.73
Rot. Bonds6

About 2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide

2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide (PubChem CID 86929049) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
PubChem CID86929049
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
SMILESCC(C)C(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-7(2)8(14)13-4-3-5-15-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeySKKNYGZFMXRIGJ-UHFFFAOYSA-N
XLogP1.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide?
The IUPAC name of 2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide (CID 86929049) is 2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide is CC(C)C(=O)NCCCOCC(F)(F)F.
What is the InChIKey of 2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide?
The InChIKey is SKKNYGZFMXRIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-7(2)8(14)13-4-3-5-15-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide?
2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide has a molecular weight of 227.23 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide is sourced from PubChem (CID 86929049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).