3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide

C6H9ClF3NO — CID 60892529

IUPAC3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCN(CC(F)(F)F)C(=O)CCCl
InChIInChI=1S/C6H9ClF3NO/c1-11(4-6(8,9)10)5(12)2-3-7/h2-4H2,1H3
InChIKeyGXGAHAGOYXGHJR-UHFFFAOYSA-N
MW203.59 g/mol
LogP1.64
Rot. Bonds3

About 3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide

3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 60892529) has the molecular formula C6H9ClF3NO and a molecular weight of 203.59 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID60892529
Molecular FormulaC6H9ClF3NO
Molecular Weight203.59 g/mol
Exact Mass203.03
IUPAC Name3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCN(CC(F)(F)F)C(=O)CCCl
InChIInChI=1S/C6H9ClF3NO/c1-11(4-6(8,9)10)5(12)2-3-7/h2-4H2,1H3
InChIKeyGXGAHAGOYXGHJR-UHFFFAOYSA-N
XLogP1.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.59
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 60892529) is 3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide is CN(CC(F)(F)F)C(=O)CCCl.
What is the InChIKey of 3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is GXGAHAGOYXGHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClF3NO/c1-11(4-6(8,9)10)5(12)2-3-7/h2-4H2,1H3.
What are the key properties of 3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide?
3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 203.59 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 60892529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).