propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate

C12H16F6O2 — CID 19744946

IUPACpropyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate
SMILESC=C(C(=O)OCCC)C(CC(F)C(F)F)C(F)C(F)F
InChIInChI=1S/C12H16F6O2/c1-3-4-20-12(19)6(2)7(9(14)11(17)18)5-8(13)10(15)16/h7-11H,2-5H2,1H3
InChIKeyFWUFQTMNLKNGIU-UHFFFAOYSA-N
MW306.25 g/mol
LogP3.71
Rot. Bonds9

About propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate

propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate (PubChem CID 19744946) has the molecular formula C12H16F6O2 and a molecular weight of 306.25 g/mol. Its IUPAC name is propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate.

Molecular Properties

Compound Namepropyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate
PubChem CID19744946
Molecular FormulaC12H16F6O2
Molecular Weight306.25 g/mol
Exact Mass306.11
IUPAC Namepropyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate
SMILESC=C(C(=O)OCCC)C(CC(F)C(F)F)C(F)C(F)F
InChIInChI=1S/C12H16F6O2/c1-3-4-20-12(19)6(2)7(9(14)11(17)18)5-8(13)10(15)16/h7-11H,2-5H2,1H3
InChIKeyFWUFQTMNLKNGIU-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate?
The IUPAC name of propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate (CID 19744946) is propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate.
What is the SMILES notation for propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate?
The canonical SMILES for propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate is C=C(C(=O)OCCC)C(CC(F)C(F)F)C(F)C(F)F.
What is the InChIKey of propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate?
The InChIKey is FWUFQTMNLKNGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O2/c1-3-4-20-12(19)6(2)7(9(14)11(17)18)5-8(13)10(15)16/h7-11H,2-5H2,1H3.
What are the key properties of propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate?
propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate has a molecular weight of 306.25 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate is sourced from PubChem (CID 19744946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).