ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate

C13H14F4O2 — CID 118102410

IUPACethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
SMILESCCOC(=O)[C@@H](c1ccc(F)cc1)[C@@H](C)C(F)(F)F
InChIInChI=1S/C13H14F4O2/c1-3-19-12(18)11(8(2)13(15,16)17)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3/t8-,11-/m1/s1
InChIKeyPUNRMFXYSAZUMO-LDYMZIIASA-N
MW278.25 g/mol
LogP3.67
Rot. Bonds4

About ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate

ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate (PubChem CID 118102410) has the molecular formula C13H14F4O2 and a molecular weight of 278.25 g/mol. Its IUPAC name is ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
PubChem CID118102410
Molecular FormulaC13H14F4O2
Molecular Weight278.25 g/mol
Exact Mass278.09
IUPAC Nameethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
SMILESCCOC(=O)[C@@H](c1ccc(F)cc1)[C@@H](C)C(F)(F)F
InChIInChI=1S/C13H14F4O2/c1-3-19-12(18)11(8(2)13(15,16)17)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3/t8-,11-/m1/s1
InChIKeyPUNRMFXYSAZUMO-LDYMZIIASA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate 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 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate
CID 76742085
ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate
CID 76742011
ethyl 2-acetyl-3-(4-fluorophenyl)butanoate
CID 18370888
tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate
CID 58074550
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
CID 54432269
ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate
CID 58288191
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455084
diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 166438890
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate?
The IUPAC name of ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate (CID 118102410) is ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate.
What is the SMILES notation for ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate?
The canonical SMILES for ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate is CCOC(=O)[C@@H](c1ccc(F)cc1)[C@@H](C)C(F)(F)F.
What is the InChIKey of ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate?
The InChIKey is PUNRMFXYSAZUMO-LDYMZIIASA-N. The full InChI is InChI=1S/C13H14F4O2/c1-3-19-12(18)11(8(2)13(15,16)17)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3/t8-,11-/m1/s1.
What are the key properties of ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate?
ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate has a molecular weight of 278.25 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate is sourced from PubChem (CID 118102410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).