ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate

C12H12ClF3O2 — CID 83194781

IUPACethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12ClF3O2/c1-2-18-11(17)10(13)7-8-3-5-9(6-4-8)12(14,15)16/h3-6,10H,2,7H2,1H3
InChIKeyZTKZNWQRTDPHHL-UHFFFAOYSA-N
MW280.67 g/mol
LogP3.42
Rot. Bonds4

About ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 83194781) has the molecular formula C12H12ClF3O2 and a molecular weight of 280.67 g/mol. Its IUPAC name is ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID83194781
Molecular FormulaC12H12ClF3O2
Molecular Weight280.67 g/mol
Exact Mass280.05
IUPAC Nameethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12ClF3O2/c1-2-18-11(17)10(13)7-8-3-5-9(6-4-8)12(14,15)16/h3-6,10H,2,7H2,1H3
InChIKeyZTKZNWQRTDPHHL-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
ethyl 3-(4-acetylphenyl)-2-chloropropanoate
CID 19752452
ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
CID 86593248
ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 22261474
ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate
CID 12615976
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
CID 86593244
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate (CID 83194781) is ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(Cl)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is ZTKZNWQRTDPHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O2/c1-2-18-11(17)10(13)7-8-3-5-9(6-4-8)12(14,15)16/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 280.67 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 83194781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).