methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate

C18H14F3NO3 — CID 58188274

IUPACmethyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2C#N)cc(C(O)C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO3/c1-10-3-4-15(14(5-10)9-22)11-6-12(16(23)18(19,20)21)8-13(7-11)17(24)25-2/h3-8,16,23H,1-2H3
InChIKeyYZYVAKFQMLGZKD-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.92
Rot. Bonds3

About methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate

methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate (PubChem CID 58188274) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
PubChem CID58188274
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Namemethyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2C#N)cc(C(O)C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO3/c1-10-3-4-15(14(5-10)9-22)11-6-12(16(23)18(19,20)21)8-13(7-11)17(24)25-2/h3-8,16,23H,1-2H3
InChIKeyYZYVAKFQMLGZKD-UHFFFAOYSA-N
XLogP3.92
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate?
The IUPAC name of methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate (CID 58188274) is methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate.
What is the SMILES notation for methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate?
The canonical SMILES for methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate is COC(=O)c1cc(-c2ccc(C)cc2C#N)cc(C(O)C(F)(F)F)c1.
What is the InChIKey of methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate?
The InChIKey is YZYVAKFQMLGZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-10-3-4-15(14(5-10)9-22)11-6-12(16(23)18(19,20)21)8-13(7-11)17(24)25-2/h3-8,16,23H,1-2H3.
What are the key properties of methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate?
methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate has a molecular weight of 349.31 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyano-4-methylphenyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate is sourced from PubChem (CID 58188274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).