ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate

C12H12ClF3O3 — CID 134632674

IUPACethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C12H12ClF3O3/c1-2-18-11(17)6-4-8-3-5-9(13)10(7-8)19-12(14,15)16/h3,5,7H,2,4,6H2,1H3
InChIKeyKPSGAFJLKSAYLI-UHFFFAOYSA-N
MW296.67 g/mol
LogP3.73
Rot. Bonds5

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

ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate (PubChem CID 134632674) has the molecular formula C12H12ClF3O3 and a molecular weight of 296.67 g/mol. Its IUPAC name is ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate
PubChem CID134632674
Molecular FormulaC12H12ClF3O3
Molecular Weight296.67 g/mol
Exact Mass296.04
IUPAC Nameethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C12H12ClF3O3/c1-2-18-11(17)6-4-8-3-5-9(13)10(7-8)19-12(14,15)16/h3,5,7H,2,4,6H2,1H3
InChIKeyKPSGAFJLKSAYLI-UHFFFAOYSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate
CID 174912242
ethyl 3-[3-chloro-5-(trifluoromethoxy)phenyl]propanoate
CID 134632586
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
CID 134632499
N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide
CID 159882631
ethyl 2-[4-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638973
ethyl 4-(4-chloro-3-fluorophenyl)butanoate
CID 159928363
2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid
CID 69046821
ethyl 2-[4-ethoxy-3-(trifluoromethoxy)phenyl]acetate
CID 170998065
ethyl 3-[3-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632610
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate (CID 134632674) is ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate is CCOC(=O)CCc1ccc(Cl)c(OC(F)(F)F)c1.
What is the InChIKey of ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is KPSGAFJLKSAYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3/c1-2-18-11(17)6-4-8-3-5-9(13)10(7-8)19-12(14,15)16/h3,5,7H,2,4,6H2,1H3.
What are the key properties of ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate?
ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 296.67 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 134632674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).