methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate

C11H8F3NO3 — CID 134647699

IUPACmethyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(C)c(OC(F)(F)F)c(C#N)c1
InChIInChI=1S/C11H8F3NO3/c1-6-3-7(10(16)17-2)4-8(5-15)9(6)18-11(12,13)14/h3-4H,1-2H3
InChIKeyXJHLMXDIXOZOMS-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.55
Rot. Bonds2

About methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate

methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate (PubChem CID 134647699) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate
PubChem CID134647699
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Namemethyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(C)c(OC(F)(F)F)c(C#N)c1
InChIInChI=1S/C11H8F3NO3/c1-6-3-7(10(16)17-2)4-8(5-15)9(6)18-11(12,13)14/h3-4H,1-2H3
InChIKeyXJHLMXDIXOZOMS-UHFFFAOYSA-N
XLogP2.55
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-cyano-5-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134647942
methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate
CID 134648293
methyl 3-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134647597
methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate
CID 134649634
methyl 5-cyano-3-methyl-2-(trifluoromethoxy)benzoate
CID 134649679
methyl 6-amino-4-cyano-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133096930
methyl 3-cyano-6-formyl-2-(trifluoromethoxy)benzoate
CID 134647371
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate
CID 134645665
methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate
CID 134646252
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
CID 134647943

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate (CID 134647699) is methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate is COC(=O)c1cc(C)c(OC(F)(F)F)c(C#N)c1.
What is the InChIKey of methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate?
The InChIKey is XJHLMXDIXOZOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c1-6-3-7(10(16)17-2)4-8(5-15)9(6)18-11(12,13)14/h3-4H,1-2H3.
What are the key properties of methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate?
methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate has a molecular weight of 259.18 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134647699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).