methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate

C11H6F5NO4 — CID 134646744

IUPACmethyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(C#N)cc(OC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H6F5NO4/c1-19-9(18)8-5(4-17)2-6(21-11(14,15)16)3-7(8)20-10(12)13/h2-3,10H,1H3
InChIKeyZGUFJLHWWSOJAG-UHFFFAOYSA-N
MW311.16 g/mol
LogP2.84
Rot. Bonds4

About methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate

methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate (PubChem CID 134646744) has the molecular formula C11H6F5NO4 and a molecular weight of 311.16 g/mol. Its IUPAC name is methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
PubChem CID134646744
Molecular FormulaC11H6F5NO4
Molecular Weight311.16 g/mol
Exact Mass311.02
IUPAC Namemethyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(C#N)cc(OC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H6F5NO4/c1-19-9(18)8-5(4-17)2-6(21-11(14,15)16)3-7(8)20-10(12)13/h2-3,10H,1H3
InChIKeyZGUFJLHWWSOJAG-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-4-(difluoromethoxy)-6-methoxybenzoate
CID 134646242
methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926
methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646205
methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate
CID 171023609
methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646765
methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate
CID 134646728
methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate
CID 134647364
methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646062
2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
CID 119018536
methyl 3-cyano-6-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646520
methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
CID 170997887
methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
CID 131334669

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate (CID 134646744) is methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate is COC(=O)c1c(C#N)cc(OC(F)(F)F)cc1OC(F)F.
What is the InChIKey of methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate?
The InChIKey is ZGUFJLHWWSOJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F5NO4/c1-19-9(18)8-5(4-17)2-6(21-11(14,15)16)3-7(8)20-10(12)13/h2-3,10H,1H3.
What are the key properties of methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate?
methyl 2-cyano-6-(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-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134646744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).