N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide

C17H17F3N2O — CID 135070982

IUPACN-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide
SMILESN#CC(C1=CCCCC1)N(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)16(23)22(12-13-7-3-1-4-8-13)15(11-21)14-9-5-2-6-10-14/h1,3-4,7-9,15H,2,5-6,10,12H2
InChIKeyIIKPPYSPAMYHKO-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.97
Rot. Bonds4

About N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide

N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 135070982) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide
PubChem CID135070982
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC NameN-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide
SMILESN#CC(C1=CCCCC1)N(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)16(23)22(12-13-7-3-1-4-8-13)15(11-21)14-9-5-2-6-10-14/h1,3-4,7-9,15H,2,5-6,10,12H2
InChIKeyIIKPPYSPAMYHKO-UHFFFAOYSA-N
XLogP3.97
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide (CID 135070982) is N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide is N#CC(C1=CCCCC1)N(Cc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is IIKPPYSPAMYHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c18-17(19,20)16(23)22(12-13-7-3-1-4-8-13)15(11-21)14-9-5-2-6-10-14/h1,3-4,7-9,15H,2,5-6,10,12H2.
What are the key properties of N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide?
N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 322.33 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135070982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).