[(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate

C9H6F3NO3 — CID 23270235

IUPAC[(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate
SMILESCC(=O)O/N=C1\C=CC(=O)C(C(F)(F)F)=C1
InChIInChI=1S/C9H6F3NO3/c1-5(14)16-13-6-2-3-8(15)7(4-6)9(10,11)12/h2-4H,1H3/b13-6+
InChIKeyNRBCGSRCRQLAMG-AWNIVKPZSA-N
MW233.14 g/mol
LogP1.53
Rot. Bonds1

About [(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate

[(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate (PubChem CID 23270235) has the molecular formula C9H6F3NO3 and a molecular weight of 233.14 g/mol. Its IUPAC name is [(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate
PubChem CID23270235
Molecular FormulaC9H6F3NO3
Molecular Weight233.14 g/mol
Exact Mass233.03
IUPAC Name[(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate
SMILESCC(=O)O/N=C1\C=CC(=O)C(C(F)(F)F)=C1
InChIInChI=1S/C9H6F3NO3/c1-5(14)16-13-6-2-3-8(15)7(4-6)9(10,11)12/h2-4H,1H3/b13-6+
InChIKeyNRBCGSRCRQLAMG-AWNIVKPZSA-N
XLogP1.53
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate?
The IUPAC name of [(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate (CID 23270235) is [(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate?
The canonical SMILES for [(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate is CC(=O)O/N=C1\C=CC(=O)C(C(F)(F)F)=C1.
What is the InChIKey of [(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate?
The InChIKey is NRBCGSRCRQLAMG-AWNIVKPZSA-N. The full InChI is InChI=1S/C9H6F3NO3/c1-5(14)16-13-6-2-3-8(15)7(4-6)9(10,11)12/h2-4H,1H3/b13-6+.
What are the key properties of [(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate?
[(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate has a molecular weight of 233.14 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-oxo-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino] acetate is sourced from PubChem (CID 23270235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).