ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate

C11H12F2O3 — CID 94376533

IUPACethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@@](C)(O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O3/c1-3-16-10(14)11(2,15)7-4-5-8(12)9(13)6-7/h4-6,15H,3H2,1-2H3/t11-/m0/s1
InChIKeyBMZNKALOFWFKAS-NSHDSACASA-N
MW230.21 g/mol
LogP1.74
Rot. Bonds3

About ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate

ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate (PubChem CID 94376533) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
PubChem CID94376533
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Nameethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@@](C)(O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O3/c1-3-16-10(14)11(2,15)7-4-5-8(12)9(13)6-7/h4-6,15H,3H2,1-2H3/t11-/m0/s1
InChIKeyBMZNKALOFWFKAS-NSHDSACASA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035
ethyl 2-(3-fluoro-4-phenylphenyl)-2-hydroxypropanoate
CID 13423264
ethyl (3S)-3-(3,4-difluorophenyl)-3-hydroxybutanoate
CID 94425144
ethyl 2-(3,4-difluorophenyl)-2-methylpent-4-enoate
CID 117049214
2-(3,4-difluorophenyl)-2-hydroxypropanoic acid
CID 61237250
ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate
CID 143309553
ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate
CID 64540103
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate
CID 116853899
ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 107289959
methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394404
ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate
CID 79299548

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate (CID 94376533) is ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate is CCOC(=O)[C@@](C)(O)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate?
The InChIKey is BMZNKALOFWFKAS-NSHDSACASA-N. The full InChI is InChI=1S/C11H12F2O3/c1-3-16-10(14)11(2,15)7-4-5-8(12)9(13)6-7/h4-6,15H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate?
ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate has a molecular weight of 230.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate is sourced from PubChem (CID 94376533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).