2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide

C7H8ClF3N2O — CID 129452914

IUPAC2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#CCCN(CC(F)(F)F)C(=O)CCl
InChIInChI=1S/C7H8ClF3N2O/c8-4-6(14)13(3-1-2-12)5-7(9,10)11/h1,3-5H2
InChIKeyDKOBLBQTLBEKOY-UHFFFAOYSA-N
MW228.60 g/mol
LogP1.53
Rot. Bonds4

About 2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide

2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 129452914) has the molecular formula C7H8ClF3N2O and a molecular weight of 228.60 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID129452914
Molecular FormulaC7H8ClF3N2O
Molecular Weight228.60 g/mol
Exact Mass228.03
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#CCCN(CC(F)(F)F)C(=O)CCl
InChIInChI=1S/C7H8ClF3N2O/c8-4-6(14)13(3-1-2-12)5-7(9,10)11/h1,3-5H2
InChIKeyDKOBLBQTLBEKOY-UHFFFAOYSA-N
XLogP1.53
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.60
LogP ≤ 51.53
H-Bond Donors ≤ 50
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 2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 129452914) is 2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide is N#CCCN(CC(F)(F)F)C(=O)CCl.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is DKOBLBQTLBEKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2O/c8-4-6(14)13(3-1-2-12)5-7(9,10)11/h1,3-5H2.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 228.60 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 129452914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).