methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate

C11H5F6NO3 — CID 134648198

IUPACmethyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H5F6NO3/c1-20-9(19)6-3-8(21-11(15,16)17)5(4-18)2-7(6)10(12,13)14/h2-3H,1H3
InChIKeyZEBXQVJUGLXTIC-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.26
Rot. Bonds2

About methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate

methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate (PubChem CID 134648198) has the molecular formula C11H5F6NO3 and a molecular weight of 313.15 g/mol. Its IUPAC name is methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
PubChem CID134648198
Molecular FormulaC11H5F6NO3
Molecular Weight313.15 g/mol
Exact Mass313.02
IUPAC Namemethyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H5F6NO3/c1-20-9(19)6-3-8(21-11(15,16)17)5(4-18)2-7(6)10(12,13)14/h2-3H,1H3
InChIKeyZEBXQVJUGLXTIC-UHFFFAOYSA-N
XLogP3.26
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755
4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate
CID 18925673
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646765
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate
CID 172645175
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926
methyl 3-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134647597
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate (CID 134648198) is methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate is COC(=O)c1cc(OC(F)(F)F)c(C#N)cc1C(F)(F)F.
What is the InChIKey of methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate?
The InChIKey is ZEBXQVJUGLXTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6NO3/c1-20-9(19)6-3-8(21-11(15,16)17)5(4-18)2-7(6)10(12,13)14/h2-3H,1H3.
What are the key properties of methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate?
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate has a molecular weight of 313.15 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 134648198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).