N-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide

C9H8F3NO2 — CID 167689652

IUPACN-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide
SMILESCC(=O)NC1=CC(C(F)(F)F)=CCC1=O
InChIInChI=1S/C9H8F3NO2/c1-5(14)13-7-4-6(9(10,11)12)2-3-8(7)15/h2,4H,3H2,1H3,(H,13,14)
InChIKeyRRPNSSCAKOOWFZ-UHFFFAOYSA-N
MW219.16 g/mol
LogP1.47
Rot. Bonds1

About N-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide

N-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide (PubChem CID 167689652) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is N-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide
PubChem CID167689652
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC NameN-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide
SMILESCC(=O)NC1=CC(C(F)(F)F)=CCC1=O
InChIInChI=1S/C9H8F3NO2/c1-5(14)13-7-4-6(9(10,11)12)2-3-8(7)15/h2,4H,3H2,1H3,(H,13,14)
InChIKeyRRPNSSCAKOOWFZ-UHFFFAOYSA-N
XLogP1.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide?
The IUPAC name of N-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide (CID 167689652) is N-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide.
What is the SMILES notation for N-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide?
The canonical SMILES for N-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide is CC(=O)NC1=CC(C(F)(F)F)=CCC1=O.
What is the InChIKey of N-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide?
The InChIKey is RRPNSSCAKOOWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-5(14)13-7-4-6(9(10,11)12)2-3-8(7)15/h2,4H,3H2,1H3,(H,13,14).
What are the key properties of N-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide?
N-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide has a molecular weight of 219.16 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-oxo-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide is sourced from PubChem (CID 167689652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).