1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene

C14H21F3O — CID 129166826

IUPAC1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene
SMILESCC(C)C1=CC=C(OCCCCC(F)(F)F)CC1
InChIInChI=1S/C14H21F3O/c1-11(2)12-5-7-13(8-6-12)18-10-4-3-9-14(15,16)17/h5,7,11H,3-4,6,8-10H2,1-2H3
InChIKeyIPRQEXLWWAWGKU-UHFFFAOYSA-N
MW262.31 g/mol
LogP5.00
Rot. Bonds6

About 1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene

1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene (PubChem CID 129166826) has the molecular formula C14H21F3O and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene
PubChem CID129166826
Molecular FormulaC14H21F3O
Molecular Weight262.31 g/mol
Exact Mass262.15
IUPAC Name1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene
SMILESCC(C)C1=CC=C(OCCCCC(F)(F)F)CC1
InChIInChI=1S/C14H21F3O/c1-11(2)12-5-7-13(8-6-12)18-10-4-3-9-14(15,16)17/h5,7,11H,3-4,6,8-10H2,1-2H3
InChIKeyIPRQEXLWWAWGKU-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene?
The IUPAC name of 1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene (CID 129166826) is 1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene is CC(C)C1=CC=C(OCCCCC(F)(F)F)CC1.
What is the InChIKey of 1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene?
The InChIKey is IPRQEXLWWAWGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O/c1-11(2)12-5-7-13(8-6-12)18-10-4-3-9-14(15,16)17/h5,7,11H,3-4,6,8-10H2,1-2H3.
What are the key properties of 1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene?
1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene has a molecular weight of 262.31 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 129166826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).