methyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate

C10H10F2O3 — CID 80604537

IUPACmethyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate
SMILESCOC(=O)c1ccc(C(O)C(F)F)cc1
InChIInChI=1S/C10H10F2O3/c1-15-10(14)7-4-2-6(3-5-7)8(13)9(11)12/h2-5,8-9,13H,1H3
InChIKeyHUSZEWRGWATCRB-UHFFFAOYSA-N
MW216.18 g/mol
LogP1.77
Rot. Bonds3

About methyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate

methyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate (PubChem CID 80604537) has the molecular formula C10H10F2O3 and a molecular weight of 216.18 g/mol. Its IUPAC name is methyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate
PubChem CID80604537
Molecular FormulaC10H10F2O3
Molecular Weight216.18 g/mol
Exact Mass216.06
IUPAC Namemethyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate
SMILESCOC(=O)c1ccc(C(O)C(F)F)cc1
InChIInChI=1S/C10H10F2O3/c1-15-10(14)7-4-2-6(3-5-7)8(13)9(11)12/h2-5,8-9,13H,1H3
InChIKeyHUSZEWRGWATCRB-UHFFFAOYSA-N
XLogP1.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate?
The IUPAC name of methyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate (CID 80604537) is methyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate.
What is the SMILES notation for methyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate?
The canonical SMILES for methyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate is COC(=O)c1ccc(C(O)C(F)F)cc1.
What is the InChIKey of methyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate?
The InChIKey is HUSZEWRGWATCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O3/c1-15-10(14)7-4-2-6(3-5-7)8(13)9(11)12/h2-5,8-9,13H,1H3.
What are the key properties of methyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate?
methyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate has a molecular weight of 216.18 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluoro-1-hydroxyethyl)benzoate is sourced from PubChem (CID 80604537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).