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

C11H5F6NO3 — CID 134648154

IUPACmethyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)F)c(C#N)c1C(F)(F)F
InChIInChI=1S/C11H5F6NO3/c1-20-9(19)5-2-3-7(21-11(15,16)17)6(4-18)8(5)10(12,13)14/h2-3H,1H3
InChIKeyANSWNOVJANXMJK-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.26
Rot. Bonds2

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

methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate (PubChem CID 134648154) has the molecular formula C11H5F6NO3 and a molecular weight of 313.15 g/mol. Its IUPAC name is methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
PubChem CID134648154
Molecular FormulaC11H5F6NO3
Molecular Weight313.15 g/mol
Exact Mass313.02
IUPAC Namemethyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)F)c(C#N)c1C(F)(F)F
InChIInChI=1S/C11H5F6NO3/c1-20-9(19)5-2-3-7(21-11(15,16)17)6(4-18)8(5)10(12,13)14/h2-3H,1H3
InChIKeyANSWNOVJANXMJK-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 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809
methyl 2-cyano-4-(trifluoromethoxy)-3-(trifluoromethylsulfanyl)benzoate
CID 134648205
methyl 2-cyano-3-nitro-4-(trifluoromethoxy)benzoate
CID 134648067
methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134647582
6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile
CID 171004647
methyl 2-cyano-3-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)benzoate
CID 134648163
methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134645717
methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646475
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate
CID 134648088
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate
CID 134647742

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate (CID 134648154) is methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(OC(F)(F)F)c(C#N)c1C(F)(F)F.
What is the InChIKey of methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate?
The InChIKey is ANSWNOVJANXMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6NO3/c1-20-9(19)5-2-3-7(21-11(15,16)17)6(4-18)8(5)10(12,13)14/h2-3H,1H3.
What are the key properties of methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate?
methyl 3-cyano-4-(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 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 134648154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).