N-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide

C16H11Cl3F3NO2 — CID 151071713

IUPACN-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide
SMILESO=C(NC1C=CC=CC1(C(=O)c1ccccc1)C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C16H11Cl3F3NO2/c17-15(18,19)13(25)23-11-8-4-5-9-14(11,16(20,21)22)12(24)10-6-2-1-3-7-10/h1-9,11H,(H,23,25)
InChIKeyMIGSJMQOSWLGIB-UHFFFAOYSA-N
MW412.62 g/mol
LogP4.40
Rot. Bonds3

About N-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide

N-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide (PubChem CID 151071713) has the molecular formula C16H11Cl3F3NO2 and a molecular weight of 412.62 g/mol. Its IUPAC name is N-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide
PubChem CID151071713
Molecular FormulaC16H11Cl3F3NO2
Molecular Weight412.62 g/mol
Exact Mass410.98
IUPAC NameN-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide
SMILESO=C(NC1C=CC=CC1(C(=O)c1ccccc1)C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C16H11Cl3F3NO2/c17-15(18,19)13(25)23-11-8-4-5-9-14(11,16(20,21)22)12(24)10-6-2-1-3-7-10/h1-9,11H,(H,23,25)
InChIKeyMIGSJMQOSWLGIB-UHFFFAOYSA-N
XLogP4.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
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 N-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide (CID 151071713) is N-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide is O=C(NC1C=CC=CC1(C(=O)c1ccccc1)C(F)(F)F)C(Cl)(Cl)Cl.
What is the InChIKey of N-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide?
The InChIKey is MIGSJMQOSWLGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3F3NO2/c17-15(18,19)13(25)23-11-8-4-5-9-14(11,16(20,21)22)12(24)10-6-2-1-3-7-10/h1-9,11H,(H,23,25).
What are the key properties of N-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide?
N-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide has a molecular weight of 412.62 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-benzoyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 151071713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).