methyl 2-cyano-5-(trifluoromethyl)benzoate

C10H6F3NO2 — CID 134648235

IUPACmethyl 2-cyano-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C10H6F3NO2/c1-16-9(15)8-4-7(10(11,12)13)3-2-6(8)5-14/h2-4H,1H3
InChIKeyIOJZDJQLGXWWMM-UHFFFAOYSA-N
MW229.16 g/mol
LogP2.36
Rot. Bonds1

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

methyl 2-cyano-5-(trifluoromethyl)benzoate (PubChem CID 134648235) has the molecular formula C10H6F3NO2 and a molecular weight of 229.16 g/mol. Its IUPAC name is methyl 2-cyano-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-5-(trifluoromethyl)benzoate
PubChem CID134648235
Molecular FormulaC10H6F3NO2
Molecular Weight229.16 g/mol
Exact Mass229.04
IUPAC Namemethyl 2-cyano-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C10H6F3NO2/c1-16-9(15)8-4-7(10(11,12)13)3-2-6(8)5-14/h2-4H,1H3
InChIKeyIOJZDJQLGXWWMM-UHFFFAOYSA-N
XLogP2.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate
CID 134647393
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane
CID 162161621
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate
CID 134647101
methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470359
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
CID 169337670
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-cyano-5-(trifluoromethyl)benzoate (CID 134648235) is methyl 2-cyano-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-cyano-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-cyano-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)ccc1C#N.
What is the InChIKey of methyl 2-cyano-5-(trifluoromethyl)benzoate?
The InChIKey is IOJZDJQLGXWWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2/c1-16-9(15)8-4-7(10(11,12)13)3-2-6(8)5-14/h2-4H,1H3.
What are the key properties of methyl 2-cyano-5-(trifluoromethyl)benzoate?
methyl 2-cyano-5-(trifluoromethyl)benzoate has a molecular weight of 229.16 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134648235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).