ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate

C11H9ClF4O3 — CID 83411281

IUPACethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H9ClF4O3/c1-2-19-9(17)10(18,11(14,15)16)6-3-4-8(13)7(12)5-6/h3-5,18H,2H2,1H3
InChIKeyRDGYXJJERPRJIT-UHFFFAOYSA-N
MW300.64 g/mol
LogP2.79
Rot. Bonds3

About ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 83411281) has the molecular formula C11H9ClF4O3 and a molecular weight of 300.64 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID83411281
Molecular FormulaC11H9ClF4O3
Molecular Weight300.64 g/mol
Exact Mass300.02
IUPAC Nameethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H9ClF4O3/c1-2-19-9(17)10(18,11(14,15)16)6-3-4-8(13)7(12)5-6/h3-5,18H,2H2,1H3
InChIKeyRDGYXJJERPRJIT-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.64
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate 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 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 91926224
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246798
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 98307516
ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2222639
diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate
CID 7084315
ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 94376533
ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035
ethyl (2R)-2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2249283
ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829560
ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 83411281) is ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1ccc(F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is RDGYXJJERPRJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4O3/c1-2-19-9(17)10(18,11(14,15)16)6-3-4-8(13)7(12)5-6/h3-5,18H,2H2,1H3.
What are the key properties of ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 300.64 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 83411281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).