2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene

C19H27F5O — CID 56617994

IUPAC2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
SMILESCCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C19H27F5O/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)25-19(23,24)18(21,22)13-20/h9-11,14-15,17H,2-8,12-13H2,1H3
InChIKeyFKKVHEJAXUREAW-UHFFFAOYSA-N
MW366.41 g/mol
LogP6.45
Rot. Bonds8

About 2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene

2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene (PubChem CID 56617994) has the molecular formula C19H27F5O and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
PubChem CID56617994
Molecular FormulaC19H27F5O
Molecular Weight366.41 g/mol
Exact Mass366.20
IUPAC Name2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
SMILESCCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C19H27F5O/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)25-19(23,24)18(21,22)13-20/h9-11,14-15,17H,2-8,12-13H2,1H3
InChIKeyFKKVHEJAXUREAW-UHFFFAOYSA-N
XLogP6.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.41
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene (CID 56617994) is 2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene is CCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The InChIKey is FKKVHEJAXUREAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F5O/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)25-19(23,24)18(21,22)13-20/h9-11,14-15,17H,2-8,12-13H2,1H3.
What are the key properties of 2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene has a molecular weight of 366.41 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56617994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).