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

C11H6F5NO4 — CID 134646765

IUPACmethyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)F)c(OC(F)(F)F)cc1C#N
InChIInChI=1S/C11H6F5NO4/c1-19-9(18)6-3-7(20-10(12)13)8(2-5(6)4-17)21-11(14,15)16/h2-3,10H,1H3
InChIKeyZODSOGRPRAUYOR-UHFFFAOYSA-N
MW311.16 g/mol
LogP2.84
Rot. Bonds4

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

methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate (PubChem CID 134646765) has the molecular formula C11H6F5NO4 and a molecular weight of 311.16 g/mol. Its IUPAC name is methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
PubChem CID134646765
Molecular FormulaC11H6F5NO4
Molecular Weight311.16 g/mol
Exact Mass311.02
IUPAC Namemethyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)F)c(OC(F)(F)F)cc1C#N
InChIInChI=1S/C11H6F5NO4/c1-19-9(18)6-3-7(20-10(12)13)8(2-5(6)4-17)21-11(14,15)16/h2-3,10H,1H3
InChIKeyZODSOGRPRAUYOR-UHFFFAOYSA-N
XLogP2.84
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530
methyl 2-cyano-5-(difluoromethoxy)-4-formylbenzoate
CID 134646562
methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646744
ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
CID 134651672
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
CID 170997887
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721
methyl 5-(chloromethyl)-4-cyano-2-(difluoromethoxy)benzoate
CID 134646289
methyl 2-cyano-4-(difluoromethyl)-5-methoxybenzoate
CID 134646812
4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate
CID 18925673
methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
CID 134646545
methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646205

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate (CID 134646765) is methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate is COC(=O)c1cc(OC(F)F)c(OC(F)(F)F)cc1C#N.
What is the InChIKey of methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate?
The InChIKey is ZODSOGRPRAUYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F5NO4/c1-19-9(18)6-3-7(20-10(12)13)8(2-5(6)4-17)21-11(14,15)16/h2-3,10H,1H3.
What are the key properties of methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate?
methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate has a molecular weight of 311.16 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134646765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).