2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid

C13H12ClF3O4 — CID 103974959

IUPAC2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
SMILESCCOC(=O)C(CC(F)(F)F)(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H12ClF3O4/c1-2-21-11(20)12(10(18)19,7-13(15,16)17)8-4-3-5-9(14)6-8/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyNSXFLAJPTYVWNK-UHFFFAOYSA-N
MW324.68 g/mol
LogP3.18
Rot. Bonds5

About 2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid

2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid (PubChem CID 103974959) has the molecular formula C13H12ClF3O4 and a molecular weight of 324.68 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
PubChem CID103974959
Molecular FormulaC13H12ClF3O4
Molecular Weight324.68 g/mol
Exact Mass324.04
IUPAC Name2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
SMILESCCOC(=O)C(CC(F)(F)F)(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H12ClF3O4/c1-2-21-11(20)12(10(18)19,7-13(15,16)17)8-4-3-5-9(14)6-8/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyNSXFLAJPTYVWNK-UHFFFAOYSA-N
XLogP3.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid 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

2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid
CID 103974790
ethyl 2-(3-chlorophenyl)-2,3-dimethylbutanoate
CID 117047944
ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate
CID 60788391
3-(3-chlorophenyl)-3-fluoropentanamide
CID 68878178
ethyl 2-anilino-2-(3-chlorophenyl)propanoate
CID 60992307
(E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid
CID 107902577
ethyl 5-amino-2-(3-chlorophenyl)-2-methylpentanoate
CID 117049814
2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
CID 103974851
ethyl 2-(3-chlorophenyl)-2-(ethylamino)butanoate
CID 60788385
2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103975040
diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
CID 103973181
2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid (CID 103974959) is 2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid is CCOC(=O)C(CC(F)(F)F)(C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid?
The InChIKey is NSXFLAJPTYVWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3O4/c1-2-21-11(20)12(10(18)19,7-13(15,16)17)8-4-3-5-9(14)6-8/h3-6H,2,7H2,1H3,(H,18,19).
What are the key properties of 2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid?
2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid has a molecular weight of 324.68 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 103974959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).