N-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide

C11H12F3NO — CID 155184251

IUPACN-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide
SMILESC=C[C@@H](NC(=O)C(F)(F)F)C1=CCCC=C1
InChIInChI=1S/C11H12F3NO/c1-2-9(8-6-4-3-5-7-8)15-10(16)11(12,13)14/h2,4,6-7,9H,1,3,5H2,(H,15,16)/t9-/m1/s1
InChIKeyUYPSOYNHEXNYEJ-SECBINFHSA-N
MW231.22 g/mol
LogP2.50
Rot. Bonds3

About N-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide

N-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide (PubChem CID 155184251) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide
PubChem CID155184251
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC NameN-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide
SMILESC=C[C@@H](NC(=O)C(F)(F)F)C1=CCCC=C1
InChIInChI=1S/C11H12F3NO/c1-2-9(8-6-4-3-5-7-8)15-10(16)11(12,13)14/h2,4,6-7,9H,1,3,5H2,(H,15,16)/t9-/m1/s1
InChIKeyUYPSOYNHEXNYEJ-SECBINFHSA-N
XLogP2.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide (CID 155184251) is N-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide is C=C[C@@H](NC(=O)C(F)(F)F)C1=CCCC=C1.
What is the InChIKey of N-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is UYPSOYNHEXNYEJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-2-9(8-6-4-3-5-7-8)15-10(16)11(12,13)14/h2,4,6-7,9H,1,3,5H2,(H,15,16)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide?
N-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 231.22 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 155184251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).