methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate

C13H9F4NO2 — CID 163371979

IUPACmethyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(F)c(C(F)(F)F)cc1C1(C#N)CC1
InChIInChI=1S/C13H9F4NO2/c1-20-11(19)7-4-10(14)9(13(15,16)17)5-8(7)12(6-18)2-3-12/h4-5H,2-3H2,1H3
InChIKeyYNFBQFIUHHJENL-UHFFFAOYSA-N
MW287.21 g/mol
LogP3.19
Rot. Bonds2

About methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate

methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate (PubChem CID 163371979) has the molecular formula C13H9F4NO2 and a molecular weight of 287.21 g/mol. Its IUPAC name is methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate
PubChem CID163371979
Molecular FormulaC13H9F4NO2
Molecular Weight287.21 g/mol
Exact Mass287.06
IUPAC Namemethyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(F)c(C(F)(F)F)cc1C1(C#N)CC1
InChIInChI=1S/C13H9F4NO2/c1-20-11(19)7-4-10(14)9(13(15,16)17)5-8(7)12(6-18)2-3-12/h4-5H,2-3H2,1H3
InChIKeyYNFBQFIUHHJENL-UHFFFAOYSA-N
XLogP3.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate (CID 163371979) is methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate is COC(=O)c1cc(F)c(C(F)(F)F)cc1C1(C#N)CC1.
What is the InChIKey of methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate?
The InChIKey is YNFBQFIUHHJENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO2/c1-20-11(19)7-4-10(14)9(13(15,16)17)5-8(7)12(6-18)2-3-12/h4-5H,2-3H2,1H3.
What are the key properties of methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate?
methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate has a molecular weight of 287.21 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 163371979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).