2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate

C19H28F6O4 — CID 20614992

IUPAC2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCCC1OCC(C2CCC(CCCCF)CC2)CO1)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H28F6O4/c20-9-2-1-3-13-4-6-14(7-5-13)15-11-28-16(29-12-15)8-10-27-17(26)18(21,22)19(23,24)25/h13-16H,1-12H2
InChIKeyWWSABNYZASGQSA-UHFFFAOYSA-N
MW434.42 g/mol
LogP5.05
Rot. Bonds9

About 2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate

2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 20614992) has the molecular formula C19H28F6O4 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID20614992
Molecular FormulaC19H28F6O4
Molecular Weight434.42 g/mol
Exact Mass434.19
IUPAC Name2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCCC1OCC(C2CCC(CCCCF)CC2)CO1)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H28F6O4/c20-9-2-1-3-13-4-6-14(7-5-13)15-11-28-16(29-12-15)8-10-27-17(26)18(21,22)19(23,24)25/h13-16H,1-12H2
InChIKeyWWSABNYZASGQSA-UHFFFAOYSA-N
XLogP5.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate (CID 20614992) is 2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate is O=C(OCCC1OCC(C2CCC(CCCCF)CC2)CO1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is WWSABNYZASGQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F6O4/c20-9-2-1-3-13-4-6-14(7-5-13)15-11-28-16(29-12-15)8-10-27-17(26)18(21,22)19(23,24)25/h13-16H,1-12H2.
What are the key properties of 2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate?
2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 434.42 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 20614992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).