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

C14H20F4O — CID 129166829

IUPAC2-fluoro-1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene
SMILESCC(C)C1=C(F)C=C(OCCCCC(F)(F)F)CC1
InChIInChI=1S/C14H20F4O/c1-10(2)12-6-5-11(9-13(12)15)19-8-4-3-7-14(16,17)18/h9-10H,3-8H2,1-2H3
InChIKeyXJIXXVPDIBUFTN-UHFFFAOYSA-N
MW280.31 g/mol
LogP5.29
Rot. Bonds6

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

2-fluoro-1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene (PubChem CID 129166829) has the molecular formula C14H20F4O and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-fluoro-1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene
PubChem CID129166829
Molecular FormulaC14H20F4O
Molecular Weight280.31 g/mol
Exact Mass280.15
IUPAC Name2-fluoro-1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene
SMILESCC(C)C1=C(F)C=C(OCCCCC(F)(F)F)CC1
InChIInChI=1S/C14H20F4O/c1-10(2)12-6-5-11(9-13(12)15)19-8-4-3-7-14(16,17)18/h9-10H,3-8H2,1-2H3
InChIKeyXJIXXVPDIBUFTN-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.31
LogP ≤ 55.29
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 2-fluoro-1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene (CID 129166829) is 2-fluoro-1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene is CC(C)C1=C(F)C=C(OCCCCC(F)(F)F)CC1.
What is the InChIKey of 2-fluoro-1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene?
The InChIKey is XJIXXVPDIBUFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O/c1-10(2)12-6-5-11(9-13(12)15)19-8-4-3-7-14(16,17)18/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-fluoro-1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene?
2-fluoro-1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene has a molecular weight of 280.31 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 129166829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).