2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide

C13H13F3N2O — CID 115519640

IUPAC2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide
SMILESN#CC(C(=O)NCCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)7-4-8-18-12(19)11(9-17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-8H2,(H,18,19)
InChIKeyXMEKZOMROFMYTP-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.75
Rot. Bonds5

About 2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide

2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide (PubChem CID 115519640) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide.

Molecular Properties

Compound Name2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide
PubChem CID115519640
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide
SMILESN#CC(C(=O)NCCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)7-4-8-18-12(19)11(9-17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-8H2,(H,18,19)
InChIKeyXMEKZOMROFMYTP-UHFFFAOYSA-N
XLogP2.75
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.75
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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Related Compounds

2-cyano-N-ethyl-2-phenylacetamide
CID 62877347
2-cyano-N-(3-hydroxybutyl)-2-phenylacetamide
CID 64912505
2-cyano-N-[2-(methylsulfamoyl)ethyl]-2-phenylacetamide
CID 106337642
N-[3-[benzyl(methyl)amino]propyl]-2-cyano-2-phenylacetamide
CID 113230171
2-cyano-N-(2-hydroxypropyl)-2-phenylacetamide
CID 107857146
2-cyano-2-phenyl-N-(2-pyrrol-1-ylethyl)acetamide
CID 106391157
N-[2-(4-chlorophenyl)ethyl]-2-cyano-2-phenylacetamide
CID 62878231
2-cyano-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 62878754
2-cyano-N-(3-hydroxy-4-methoxybutyl)-2-phenylacetamide
CID 106247860
2-cyano-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-phenylacetamide
CID 62878662
2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide
CID 107853090
2-cyano-N-(5,5,5-trifluoropentyl)propanamide
CID 115491644

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide?
The IUPAC name of 2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide (CID 115519640) is 2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide.
What is the SMILES notation for 2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide?
The canonical SMILES for 2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide is N#CC(C(=O)NCCCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide?
The InChIKey is XMEKZOMROFMYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)7-4-8-18-12(19)11(9-17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-8H2,(H,18,19).
What are the key properties of 2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide?
2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide has a molecular weight of 270.25 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide is sourced from PubChem (CID 115519640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).