methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate

C13H14F4O3 — CID 155428689

IUPACmethyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate
SMILESCCC(F)(F)c1cc(F)c(F)cc1O[C@@H](C)C(=O)OC
InChIInChI=1S/C13H14F4O3/c1-4-13(16,17)8-5-9(14)10(15)6-11(8)20-7(2)12(18)19-3/h5-7H,4H2,1-3H3/t7-/m0/s1
InChIKeyHQGVMCZSFDCKFL-ZETCQYMHSA-N
MW294.24 g/mol
LogP3.41
Rot. Bonds5

About methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate

methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate (PubChem CID 155428689) has the molecular formula C13H14F4O3 and a molecular weight of 294.24 g/mol. Its IUPAC name is methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate
PubChem CID155428689
Molecular FormulaC13H14F4O3
Molecular Weight294.24 g/mol
Exact Mass294.09
IUPAC Namemethyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate
SMILESCCC(F)(F)c1cc(F)c(F)cc1O[C@@H](C)C(=O)OC
InChIInChI=1S/C13H14F4O3/c1-4-13(16,17)8-5-9(14)10(15)6-11(8)20-7(2)12(18)19-3/h5-7H,4H2,1-3H3/t7-/m0/s1
InChIKeyHQGVMCZSFDCKFL-ZETCQYMHSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate 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

amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate
CID 166048940
(2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid
CID 155744379
(2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide
CID 155413766
methyl 2-(2,4-difluorophenoxy)propanoate
CID 4507460
methyl (2R)-2-(2,4-difluorophenoxy)propanoate
CID 40645997
methyl 2-(5-amino-2-chloro-4-fluorophenoxy)propanoate
CID 22073037
methyl 2-[4-(1-aminoethyl)-2-fluorophenoxy]propanoate
CID 113389444
(2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid
CID 155744400
2-[2-(1,1-difluoropropyl)-4-ethenylphenoxy]propanoic acid
CID 175190331
methyl (2S)-2-(5-fluoro-2-methylphenoxy)propanoate
CID 103338283
methyl 2-[2,6-difluoro-4-(hydroxymethyl)phenoxy]propanoate
CID 79888346
methyl (2R)-2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 131748200

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate (CID 155428689) is methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate is CCC(F)(F)c1cc(F)c(F)cc1O[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate?
The InChIKey is HQGVMCZSFDCKFL-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14F4O3/c1-4-13(16,17)8-5-9(14)10(15)6-11(8)20-7(2)12(18)19-3/h5-7H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate?
methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate has a molecular weight of 294.24 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate is sourced from PubChem (CID 155428689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).