methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate

C11H6F5NO3 — CID 134647038

IUPACmethyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(C#N)c(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C11H6F5NO3/c1-19-10(18)6-3-2-5(4-17)7(9(12)13)8(6)20-11(14,15)16/h2-3,9H,1H3
InChIKeyHADJMAAALUWDQQ-UHFFFAOYSA-N
MW295.16 g/mol
LogP3.18
Rot. Bonds3

About methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate

methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate (PubChem CID 134647038) has the molecular formula C11H6F5NO3 and a molecular weight of 295.16 g/mol. Its IUPAC name is methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
PubChem CID134647038
Molecular FormulaC11H6F5NO3
Molecular Weight295.16 g/mol
Exact Mass295.03
IUPAC Namemethyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(C#N)c(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C11H6F5NO3/c1-19-10(18)6-3-2-5(4-17)7(9(12)13)8(6)20-11(14,15)16/h2-3,9H,1H3
InChIKeyHADJMAAALUWDQQ-UHFFFAOYSA-N
XLogP3.18
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
CID 134647943
methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate
CID 134648232
methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134645635
methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983
methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate
CID 131340499
methyl 2-cyano-3-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)benzoate
CID 134648163
methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate
CID 134646376
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160
methyl 3-cyano-6-formyl-2-(trifluoromethoxy)benzoate
CID 134647371
methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate
CID 134647530
methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate
CID 134648293

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate (CID 134647038) is methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate is COC(=O)c1ccc(C#N)c(C(F)F)c1OC(F)(F)F.
What is the InChIKey of methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate?
The InChIKey is HADJMAAALUWDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F5NO3/c1-19-10(18)6-3-2-5(4-17)7(9(12)13)8(6)20-11(14,15)16/h2-3,9H,1H3.
What are the key properties of methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate?
methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate has a molecular weight of 295.16 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134647038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).