1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene

C9H8F7I — CID 141402261

IUPAC1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene
SMILESCC(C)C1(F)C=C(F)C(F)(F)C(F)(I)C1(F)F
InChIInChI=1S/C9H8F7I/c1-4(2)6(11)3-5(10)7(12,13)9(16,17)8(6,14)15/h3-4H,1-2H3
InChIKeyWPLNWLWDDSSLDH-UHFFFAOYSA-N
MW376.05 g/mol
LogP4.59
Rot. Bonds1

About 1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene

1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene (PubChem CID 141402261) has the molecular formula C9H8F7I and a molecular weight of 376.05 g/mol. Its IUPAC name is 1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene.

Molecular Properties

Compound Name1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene
PubChem CID141402261
Molecular FormulaC9H8F7I
Molecular Weight376.05 g/mol
Exact Mass375.96
IUPAC Name1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene
SMILESCC(C)C1(F)C=C(F)C(F)(F)C(F)(I)C1(F)F
InChIInChI=1S/C9H8F7I/c1-4(2)6(11)3-5(10)7(12,13)9(16,17)8(6,14)15/h3-4H,1-2H3
InChIKeyWPLNWLWDDSSLDH-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.05
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene?
The IUPAC name of 1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene (CID 141402261) is 1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene.
What is the SMILES notation for 1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene?
The canonical SMILES for 1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene is CC(C)C1(F)C=C(F)C(F)(F)C(F)(I)C1(F)F.
What is the InChIKey of 1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene?
The InChIKey is WPLNWLWDDSSLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F7I/c1-4(2)6(11)3-5(10)7(12,13)9(16,17)8(6,14)15/h3-4H,1-2H3.
What are the key properties of 1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene?
1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene has a molecular weight of 376.05 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,4,5,6,6-heptafluoro-5-iodo-3-propan-2-ylcyclohexene is sourced from PubChem (CID 141402261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).