methyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate

C11H12F3NO3 — CID 165491357

IUPACmethyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate
SMILESCOC(=O)C(C#N)C1CC(=O)CCC1C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-18-10(17)8(5-15)7-4-6(16)2-3-9(7)11(12,13)14/h7-9H,2-4H2,1H3
InChIKeySSDLWBHGSIRKKU-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.85
Rot. Bonds2

About methyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate

methyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate (PubChem CID 165491357) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is methyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate
PubChem CID165491357
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Namemethyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate
SMILESCOC(=O)C(C#N)C1CC(=O)CCC1C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-18-10(17)8(5-15)7-4-6(16)2-3-9(7)11(12,13)14/h7-9H,2-4H2,1H3
InChIKeySSDLWBHGSIRKKU-UHFFFAOYSA-N
XLogP1.85
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate?
The IUPAC name of methyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate (CID 165491357) is methyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate.
What is the SMILES notation for methyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate?
The canonical SMILES for methyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate is COC(=O)C(C#N)C1CC(=O)CCC1C(F)(F)F.
What is the InChIKey of methyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate?
The InChIKey is SSDLWBHGSIRKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-18-10(17)8(5-15)7-4-6(16)2-3-9(7)11(12,13)14/h7-9H,2-4H2,1H3.
What are the key properties of methyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate?
methyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate has a molecular weight of 263.21 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate is sourced from PubChem (CID 165491357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).