methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate

C14H12F3NO2 — CID 163371746

IUPACmethyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1C1(C#N)CC1C
InChIInChI=1S/C14H12F3NO2/c1-8-6-13(8,7-18)11-5-9(14(15,16)17)3-4-10(11)12(19)20-2/h3-5,8H,6H2,1-2H3
InChIKeyRCRRATGXEAHIQR-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.29
Rot. Bonds2

About methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate

methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate (PubChem CID 163371746) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate
PubChem CID163371746
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Namemethyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1C1(C#N)CC1C
InChIInChI=1S/C14H12F3NO2/c1-8-6-13(8,7-18)11-5-9(14(15,16)17)3-4-10(11)12(19)20-2/h3-5,8H,6H2,1-2H3
InChIKeyRCRRATGXEAHIQR-UHFFFAOYSA-N
XLogP3.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane
CID 162161621
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate
CID 163371034
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
CID 169337670
methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
CID 142297622
methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate
CID 171798040
methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate
CID 151445715
methyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1H-pyridine-4-carboxylate
CID 133092068
methyl 2-(1-cyanocyclopropyl)-5-fluoro-4-(trifluoromethyl)benzoate
CID 163371979
methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate
CID 166085936
methyl 6-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate
CID 87669911

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate (CID 163371746) is methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)cc1C1(C#N)CC1C.
What is the InChIKey of methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate?
The InChIKey is RCRRATGXEAHIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-8-6-13(8,7-18)11-5-9(14(15,16)17)3-4-10(11)12(19)20-2/h3-5,8H,6H2,1-2H3.
What are the key properties of methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate?
methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate has a molecular weight of 283.25 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 163371746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).