methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate

C12H14F2O4 — CID 166001159

IUPACmethyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate
SMILESCOC(=O)c1cc(C(C)O)ccc1OCC(F)F
InChIInChI=1S/C12H14F2O4/c1-7(15)8-3-4-10(18-6-11(13)14)9(5-8)12(16)17-2/h3-5,7,11,15H,6H2,1-2H3
InChIKeyGJXDREVPOVBTBE-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.17
Rot. Bonds5

About methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate

methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate (PubChem CID 166001159) has the molecular formula C12H14F2O4 and a molecular weight of 260.24 g/mol. Its IUPAC name is methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate
PubChem CID166001159
Molecular FormulaC12H14F2O4
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Namemethyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate
SMILESCOC(=O)c1cc(C(C)O)ccc1OCC(F)F
InChIInChI=1S/C12H14F2O4/c1-7(15)8-3-4-10(18-6-11(13)14)9(5-8)12(16)17-2/h3-5,7,11,15H,6H2,1-2H3
InChIKeyGJXDREVPOVBTBE-UHFFFAOYSA-N
XLogP2.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate
CID 150876746
methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate
CID 19261483
methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 100750408
methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate
CID 171369237
5-bromo-2-(2,2-difluoroethoxy)benzoic acid
CID 60922935
1-[2-(2,2-difluoroethoxy)phenyl]propan-1-one
CID 60921638
1-[2-(2,2-difluoroethoxy)-5-methylphenyl]ethanol
CID 60923086
1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone
CID 10377479
methyl 4-(1-hydroxyethyl)-2-nitrobenzoate
CID 59164419
1,1,1-trifluoro-3-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propan-2-ol
CID 113389652

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate?
The IUPAC name of methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate (CID 166001159) is methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate.
What is the SMILES notation for methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate?
The canonical SMILES for methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate is COC(=O)c1cc(C(C)O)ccc1OCC(F)F.
What is the InChIKey of methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate?
The InChIKey is GJXDREVPOVBTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4/c1-7(15)8-3-4-10(18-6-11(13)14)9(5-8)12(16)17-2/h3-5,7,11,15H,6H2,1-2H3.
What are the key properties of methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate?
methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate has a molecular weight of 260.24 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate is sourced from PubChem (CID 166001159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).