ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate

C12H12Cl2F2O3 — CID 62399185

IUPACethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2F2O3/c1-3-19-10(17)12(15,16)11(2,18)8-5-4-7(13)6-9(8)14/h4-6,18H,3H2,1-2H3
InChIKeyVJAVODCLIPUWGD-UHFFFAOYSA-N
MW313.13 g/mol
LogP3.40
Rot. Bonds4

About ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate

ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate (PubChem CID 62399185) has the molecular formula C12H12Cl2F2O3 and a molecular weight of 313.13 g/mol. Its IUPAC name is ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate
PubChem CID62399185
Molecular FormulaC12H12Cl2F2O3
Molecular Weight313.13 g/mol
Exact Mass312.01
IUPAC Nameethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2F2O3/c1-3-19-10(17)12(15,16)11(2,18)8-5-4-7(13)6-9(8)14/h4-6,18H,3H2,1-2H3
InChIKeyVJAVODCLIPUWGD-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040
ethyl 3-(2-ethoxyphenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397772
ethyl 2-amino-2-(5-chloro-2-ethoxyphenyl)propanoate
CID 4026471
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
CID 55071366
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate
CID 62397575
ethyl 2-[5-chloro-2-(trifluoromethyl)phenyl]acetate
CID 66765121
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
2-(2,4-dichlorophenyl)-1,1,1-trifluorobutan-2-ol
CID 83957607
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate
CID 62396774
ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate
CID 117049944

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate?
The IUPAC name of ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate (CID 62399185) is ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate.
What is the SMILES notation for ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate?
The canonical SMILES for ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate is CCOC(=O)C(F)(F)C(C)(O)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate?
The InChIKey is VJAVODCLIPUWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2F2O3/c1-3-19-10(17)12(15,16)11(2,18)8-5-4-7(13)6-9(8)14/h4-6,18H,3H2,1-2H3.
What are the key properties of ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate?
ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate has a molecular weight of 313.13 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate is sourced from PubChem (CID 62399185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).