[(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate

C4H3ClF3NO2 — CID 88744395

IUPAC[(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate
SMILESC/C(Cl)=N/OC(=O)C(F)(F)F
InChIInChI=1S/C4H3ClF3NO2/c1-2(5)9-11-3(10)4(6,7)8/h1H3/b9-2-
InChIKeySTVVLTBNNNUDRE-MBXJOHMKSA-N
MW189.52 g/mol
LogP1.66
Rot. Bonds1

About [(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate

[(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate (PubChem CID 88744395) has the molecular formula C4H3ClF3NO2 and a molecular weight of 189.52 g/mol. Its IUPAC name is [(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate
PubChem CID88744395
Molecular FormulaC4H3ClF3NO2
Molecular Weight189.52 g/mol
Exact Mass188.98
IUPAC Name[(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate
SMILESC/C(Cl)=N/OC(=O)C(F)(F)F
InChIInChI=1S/C4H3ClF3NO2/c1-2(5)9-11-3(10)4(6,7)8/h1H3/b9-2-
InChIKeySTVVLTBNNNUDRE-MBXJOHMKSA-N
XLogP1.66
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.52
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-chloroethylideneamino) carbamate
CID 3077605
(propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 71672503
acetyl 2,2,2-trifluoroacetate;copper
CID 174842973
acetic acid;acetyl 2,2,2-trifluoroacetate
CID 175408776
[(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate
CID 10661430
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
ethylsulfanyl 2,2,2-trifluoroacetate
CID 14978961
triethylsilyl 2,2,2-trifluoroacetate
CID 11831178
[(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate
CID 162411492
methanol;1,1,1-trifluoropropan-2-one
CID 143449036
methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)
CID 172751542
dimethylsilyl 2,2,2-trifluoroacetate
CID 123653640

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate?
The IUPAC name of [(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate (CID 88744395) is [(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate is C/C(Cl)=N/OC(=O)C(F)(F)F.
What is the InChIKey of [(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate?
The InChIKey is STVVLTBNNNUDRE-MBXJOHMKSA-N. The full InChI is InChI=1S/C4H3ClF3NO2/c1-2(5)9-11-3(10)4(6,7)8/h1H3/b9-2-.
What are the key properties of [(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate?
[(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate has a molecular weight of 189.52 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 88744395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).