5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene

C19H23F7O — CID 56624214

IUPAC5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene
SMILESCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C19H23F7O/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)27-19(25,26)18(23,24)17(21,22)12-20/h6,8-10,13,16H,2-5,7,11-12H2,1H3
InChIKeyARVMNVREZHKESV-UHFFFAOYSA-N
MW400.38 g/mol
LogP6.62
Rot. Bonds8

About 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene

5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene (PubChem CID 56624214) has the molecular formula C19H23F7O and a molecular weight of 400.38 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene
PubChem CID56624214
Molecular FormulaC19H23F7O
Molecular Weight400.38 g/mol
Exact Mass400.16
IUPAC Name5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene
SMILESCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C19H23F7O/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)27-19(25,26)18(23,24)17(21,22)12-20/h6,8-10,13,16H,2-5,7,11-12H2,1H3
InChIKeyARVMNVREZHKESV-UHFFFAOYSA-N
XLogP6.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.38
LogP ≤ 56.62
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 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene?
The IUPAC name of 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene (CID 56624214) is 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene is CCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1.
What is the InChIKey of 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene?
The InChIKey is ARVMNVREZHKESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F7O/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)27-19(25,26)18(23,24)17(21,22)12-20/h6,8-10,13,16H,2-5,7,11-12H2,1H3.
What are the key properties of 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene?
5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene has a molecular weight of 400.38 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 56624214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).