4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide

C9H14ClF3N2O2 — CID 63308126

IUPAC4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)CCCCl
InChIInChI=1S/C9H14ClF3N2O2/c1-15(8(17)3-2-4-10)5-7(16)14-6-9(11,12)13/h2-6H2,1H3,(H,14,16)
InChIKeyFDEFPXOGJLITCB-UHFFFAOYSA-N
MW274.67 g/mol
LogP1.14
Rot. Bonds6

About 4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide

4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide (PubChem CID 63308126) has the molecular formula C9H14ClF3N2O2 and a molecular weight of 274.67 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
PubChem CID63308126
Molecular FormulaC9H14ClF3N2O2
Molecular Weight274.67 g/mol
Exact Mass274.07
IUPAC Name4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)CCCCl
InChIInChI=1S/C9H14ClF3N2O2/c1-15(8(17)3-2-4-10)5-7(16)14-6-9(11,12)13/h2-6H2,1H3,(H,14,16)
InChIKeyFDEFPXOGJLITCB-UHFFFAOYSA-N
XLogP1.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.67
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide?
The IUPAC name of 4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide (CID 63308126) is 4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide.
What is the SMILES notation for 4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide?
The canonical SMILES for 4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide is CN(CC(=O)NCC(F)(F)F)C(=O)CCCCl.
What is the InChIKey of 4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide?
The InChIKey is FDEFPXOGJLITCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF3N2O2/c1-15(8(17)3-2-4-10)5-7(16)14-6-9(11,12)13/h2-6H2,1H3,(H,14,16).
What are the key properties of 4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide?
4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide has a molecular weight of 274.67 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide is sourced from PubChem (CID 63308126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).