ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate

C11H9ClF3NO2 — CID 15273554

IUPACethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate
SMILESCCOC(=O)/C(=N\c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C11H9ClF3NO2/c1-2-18-10(17)9(11(13,14)15)16-8-5-3-7(12)4-6-8/h3-6H,2H2,1H3/b16-9+
InChIKeyPDXDSGRSKOBPBW-CXUHLZMHSA-N
MW279.65 g/mol
LogP3.54
Rot. Bonds3

About ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate

ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate (PubChem CID 15273554) has the molecular formula C11H9ClF3NO2 and a molecular weight of 279.65 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate
PubChem CID15273554
Molecular FormulaC11H9ClF3NO2
Molecular Weight279.65 g/mol
Exact Mass279.03
IUPAC Nameethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate
SMILESCCOC(=O)/C(=N\c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C11H9ClF3NO2/c1-2-18-10(17)9(11(13,14)15)16-8-5-3-7(12)4-6-8/h3-6H,2H2,1H3/b16-9+
InChIKeyPDXDSGRSKOBPBW-CXUHLZMHSA-N
XLogP3.54
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.65
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate 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

ethyl 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3,3,3-trifluoropropanoate
CID 134106161
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate
CID 169213573
ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
CID 46222834
but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate
CID 102519384
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate
CID 143009591
ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate
CID 122366224
diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate
CID 138567192
ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate
CID 102255804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate (CID 15273554) is ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate is CCOC(=O)/C(=N\c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate?
The InChIKey is PDXDSGRSKOBPBW-CXUHLZMHSA-N. The full InChI is InChI=1S/C11H9ClF3NO2/c1-2-18-10(17)9(11(13,14)15)16-8-5-3-7(12)4-6-8/h3-6H,2H2,1H3/b16-9+.
What are the key properties of ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate?
ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate has a molecular weight of 279.65 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate is sourced from PubChem (CID 15273554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).