methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate

C11H5F6NO2 — CID 134645665

IUPACmethyl 3-cyano-4,5-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C11H5F6NO2/c1-20-9(19)5-2-6(4-18)8(11(15,16)17)7(3-5)10(12,13)14/h2-3H,1H3
InChIKeyXQJNENQPTFUHRB-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.38
Rot. Bonds1

About methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate

methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate (PubChem CID 134645665) has the molecular formula C11H5F6NO2 and a molecular weight of 297.15 g/mol. Its IUPAC name is methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4,5-bis(trifluoromethyl)benzoate
PubChem CID134645665
Molecular FormulaC11H5F6NO2
Molecular Weight297.15 g/mol
Exact Mass297.02
IUPAC Namemethyl 3-cyano-4,5-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C11H5F6NO2/c1-20-9(19)5-2-6(4-18)8(11(15,16)17)7(3-5)10(12,13)14/h2-3H,1H3
InChIKeyXQJNENQPTFUHRB-UHFFFAOYSA-N
XLogP3.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate
CID 134646252
methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate
CID 134646245
methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate
CID 134647858
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 3-cyano-5-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134647942
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 3-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134647597
methyl 2-cyano-4-sulfanyl-6-(trifluoromethyl)benzoate
CID 134647850
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate
CID 134647699
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
methyl 3-cyano-5-nitro-2-(trifluoromethyl)benzoate
CID 134648248

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate (CID 134645665) is methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate is COC(=O)c1cc(C#N)c(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate?
The InChIKey is XQJNENQPTFUHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6NO2/c1-20-9(19)5-2-6(4-18)8(11(15,16)17)7(3-5)10(12,13)14/h2-3H,1H3.
What are the key properties of methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate?
methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate has a molecular weight of 297.15 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 134645665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).