ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate

C13H16F2O4 — CID 143517115

IUPACethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate
SMILESCC.COC(=O)c1ccc(C(F)(F)C(=O)OC)cc1
InChIInChI=1S/C11H10F2O4.C2H6/c1-16-9(14)7-3-5-8(6-4-7)11(12,13)10(15)17-2;1-2/h3-6H,1-2H3;1-2H3
InChIKeySMVXNGBGDQUYBW-UHFFFAOYSA-N
MW274.26 g/mol
LogP2.76
Rot. Bonds3

About ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate

ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate (PubChem CID 143517115) has the molecular formula C13H16F2O4 and a molecular weight of 274.26 g/mol. Its IUPAC name is ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate
PubChem CID143517115
Molecular FormulaC13H16F2O4
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Nameethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate
SMILESCC.COC(=O)c1ccc(C(F)(F)C(=O)OC)cc1
InChIInChI=1S/C11H10F2O4.C2H6/c1-16-9(14)7-3-5-8(6-4-7)11(12,13)10(15)17-2;1-2/h3-6H,1-2H3;1-2H3
InChIKeySMVXNGBGDQUYBW-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate?
The IUPAC name of ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate (CID 143517115) is ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate.
What is the SMILES notation for ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate?
The canonical SMILES for ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate is CC.COC(=O)c1ccc(C(F)(F)C(=O)OC)cc1.
What is the InChIKey of ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate?
The InChIKey is SMVXNGBGDQUYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O4.C2H6/c1-16-9(14)7-3-5-8(6-4-7)11(12,13)10(15)17-2;1-2/h3-6H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate?
ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate has a molecular weight of 274.26 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate is sourced from PubChem (CID 143517115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).