1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate

C13H16F3NO2 — CID 11323329

IUPAC1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)C1=CC[C@H](CC#N)C1(C)C
InChIInChI=1S/C13H16F3NO2/c1-8(19-11(18)13(14,15)16)10-5-4-9(6-7-17)12(10,2)3/h5,8-9H,4,6H2,1-3H3/t8?,9-/m1/s1
InChIKeyRIEBVANYQWRAQF-YGPZHTELSA-N
MW275.27 g/mol
LogP3.37
Rot. Bonds3

About 1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate

1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate (PubChem CID 11323329) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate
PubChem CID11323329
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)C1=CC[C@H](CC#N)C1(C)C
InChIInChI=1S/C13H16F3NO2/c1-8(19-11(18)13(14,15)16)10-5-4-9(6-7-17)12(10,2)3/h5,8-9H,4,6H2,1-3H3/t8?,9-/m1/s1
InChIKeyRIEBVANYQWRAQF-YGPZHTELSA-N
XLogP3.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate (CID 11323329) is 1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate is CC(OC(=O)C(F)(F)F)C1=CC[C@H](CC#N)C1(C)C.
What is the InChIKey of 1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate?
The InChIKey is RIEBVANYQWRAQF-YGPZHTELSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-8(19-11(18)13(14,15)16)10-5-4-9(6-7-17)12(10,2)3/h5,8-9H,4,6H2,1-3H3/t8?,9-/m1/s1.
What are the key properties of 1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate?
1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate has a molecular weight of 275.27 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(cyanomethyl)-5,5-dimethylcyclopenten-1-yl]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 11323329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).