prop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate

C11H11F3N2O2 — CID 58586436

IUPACprop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate
SMILESC=CCOC(=O)CC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C11H11F3N2O2/c1-2-5-18-9(17)6-10(7-15,8-16)3-4-11(12,13)14/h2H,1,3-6H2
InChIKeyASNHDZWXXJWBHW-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.48
Rot. Bonds6

About prop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate

prop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate (PubChem CID 58586436) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is prop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Nameprop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate
PubChem CID58586436
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Nameprop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate
SMILESC=CCOC(=O)CC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C11H11F3N2O2/c1-2-5-18-9(17)6-10(7-15,8-16)3-4-11(12,13)14/h2H,1,3-6H2
InChIKeyASNHDZWXXJWBHW-UHFFFAOYSA-N
XLogP2.48
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 prop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate?
The IUPAC name of prop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate (CID 58586436) is prop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate.
What is the SMILES notation for prop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate?
The canonical SMILES for prop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate is C=CCOC(=O)CC(C#N)(C#N)CCC(F)(F)F.
What is the InChIKey of prop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate?
The InChIKey is ASNHDZWXXJWBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c1-2-5-18-9(17)6-10(7-15,8-16)3-4-11(12,13)14/h2H,1,3-6H2.
What are the key properties of prop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate?
prop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate has a molecular weight of 260.21 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate is sourced from PubChem (CID 58586436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).