methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate

C11H12F2O2 — CID 124636879

IUPACmethyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate
SMILESCOC(=O)[C@@H](C)c1cc(F)c(C)cc1F
InChIInChI=1S/C11H12F2O2/c1-6-4-10(13)8(5-9(6)12)7(2)11(14)15-3/h4-5,7H,1-3H3/t7-/m0/s1
InChIKeyNBEDNQYAGXBJJN-ZETCQYMHSA-N
MW214.21 g/mol
LogP2.55
Rot. Bonds2

About methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate

methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate (PubChem CID 124636879) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate
PubChem CID124636879
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Namemethyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate
SMILESCOC(=O)[C@@H](C)c1cc(F)c(C)cc1F
InChIInChI=1S/C11H12F2O2/c1-6-4-10(13)8(5-9(6)12)7(2)11(14)15-3/h4-5,7H,1-3H3/t7-/m0/s1
InChIKeyNBEDNQYAGXBJJN-ZETCQYMHSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (2S)-2-(2,5-difluoro-4-methylphenyl)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

methyl 2-(2,5-difluorophenyl)propanoate
CID 62801922
methyl 2-(2-fluoro-5-nitrophenyl)propanoate
CID 151047481
2-[1-(2,5-difluoro-4-methylphenyl)ethylamino]ethyl carbamate
CID 83210980
2-[1-(2,5-difluoro-4-methylphenyl)ethylamino]-3-methylbutanamide
CID 106344464
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
methyl 2-(4-fluoro-2-hydroxyphenyl)propanoate
CID 57447177
(1S)-2-amino-1-(2,5-difluoro-4-methylphenyl)ethanol
CID 83001188
1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate
CID 102621628
4-fluoro-N-methoxy-2,5-dimethylbenzamide
CID 23394049
methyl 2-(4-hydroxy-2-methylphenyl)propanoate
CID 131289275
methyl 5-amino-5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoate
CID 79731967
methyl 2-(2-chloro-6-fluoro-3-methylphenyl)propanoate
CID 175668376

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate (CID 124636879) is methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate is COC(=O)[C@@H](C)c1cc(F)c(C)cc1F.
What is the InChIKey of methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate?
The InChIKey is NBEDNQYAGXBJJN-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-6-4-10(13)8(5-9(6)12)7(2)11(14)15-3/h4-5,7H,1-3H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate?
methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate has a molecular weight of 214.21 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate is sourced from PubChem (CID 124636879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).