N-(2-cyanoethyl)-2,2,2-trifluoroacetamide

C5H5F3N2O — CID 3089224

IUPACN-(2-cyanoethyl)-2,2,2-trifluoroacetamide
SMILESN#CCCNC(=O)C(F)(F)F
InChIInChI=1S/C5H5F3N2O/c6-5(7,8)4(11)10-3-1-2-9/h1,3H2,(H,10,11)
InChIKeyDJLOSWUHFTVNQZ-UHFFFAOYSA-N
MW166.10 g/mol
LogP0.58
Rot. Bonds2

About N-(2-cyanoethyl)-2,2,2-trifluoroacetamide

N-(2-cyanoethyl)-2,2,2-trifluoroacetamide (PubChem CID 3089224) has the molecular formula C5H5F3N2O and a molecular weight of 166.10 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2,2,2-trifluoroacetamide
PubChem CID3089224
Molecular FormulaC5H5F3N2O
Molecular Weight166.10 g/mol
Exact Mass166.04
IUPAC NameN-(2-cyanoethyl)-2,2,2-trifluoroacetamide
SMILESN#CCCNC(=O)C(F)(F)F
InChIInChI=1S/C5H5F3N2O/c6-5(7,8)4(11)10-3-1-2-9/h1,3H2,(H,10,11)
InChIKeyDJLOSWUHFTVNQZ-UHFFFAOYSA-N
XLogP0.58
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.10
LogP ≤ 50.58
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 N-(2-cyanoethyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2-cyanoethyl)-2,2,2-trifluoroacetamide (CID 3089224) is N-(2-cyanoethyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2,2,2-trifluoroacetamide is N#CCCNC(=O)C(F)(F)F.
What is the InChIKey of N-(2-cyanoethyl)-2,2,2-trifluoroacetamide?
The InChIKey is DJLOSWUHFTVNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2O/c6-5(7,8)4(11)10-3-1-2-9/h1,3H2,(H,10,11).
What are the key properties of N-(2-cyanoethyl)-2,2,2-trifluoroacetamide?
N-(2-cyanoethyl)-2,2,2-trifluoroacetamide has a molecular weight of 166.10 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 3089224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).