(1E)-3,3-difluoro-6-iodo-1-methylcyclooctene

C9H13F2I — CID 174020320

IUPAC(1E)-3,3-difluoro-6-iodo-1-methylcyclooctene
SMILESC/C1=C/C(F)(F)CCC(I)CC1
InChIInChI=1S/C9H13F2I/c1-7-2-3-8(12)4-5-9(10,11)6-7/h6,8H,2-5H2,1H3/b7-6-
InChIKeyWQNKBHJLDRGVFJ-SREVYHEPSA-N
MW286.10 g/mol
LogP3.95
Rot. Bonds

About (1E)-3,3-difluoro-6-iodo-1-methylcyclooctene

(1E)-3,3-difluoro-6-iodo-1-methylcyclooctene (PubChem CID 174020320) has the molecular formula C9H13F2I and a molecular weight of 286.10 g/mol. Its IUPAC name is (1E)-3,3-difluoro-6-iodo-1-methylcyclooctene.

Molecular Properties

Compound Name(1E)-3,3-difluoro-6-iodo-1-methylcyclooctene
PubChem CID174020320
Molecular FormulaC9H13F2I
Molecular Weight286.10 g/mol
Exact Mass286.00
IUPAC Name(1E)-3,3-difluoro-6-iodo-1-methylcyclooctene
SMILESC/C1=C/C(F)(F)CCC(I)CC1
InChIInChI=1S/C9H13F2I/c1-7-2-3-8(12)4-5-9(10,11)6-7/h6,8H,2-5H2,1H3/b7-6-
InChIKeyWQNKBHJLDRGVFJ-SREVYHEPSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 53.95
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-3,3-difluoro-6-iodo-1-methylcyclooctene?
The IUPAC name of (1E)-3,3-difluoro-6-iodo-1-methylcyclooctene (CID 174020320) is (1E)-3,3-difluoro-6-iodo-1-methylcyclooctene.
What is the SMILES notation for (1E)-3,3-difluoro-6-iodo-1-methylcyclooctene?
The canonical SMILES for (1E)-3,3-difluoro-6-iodo-1-methylcyclooctene is C/C1=C/C(F)(F)CCC(I)CC1.
What is the InChIKey of (1E)-3,3-difluoro-6-iodo-1-methylcyclooctene?
The InChIKey is WQNKBHJLDRGVFJ-SREVYHEPSA-N. The full InChI is InChI=1S/C9H13F2I/c1-7-2-3-8(12)4-5-9(10,11)6-7/h6,8H,2-5H2,1H3/b7-6-.
What are the key properties of (1E)-3,3-difluoro-6-iodo-1-methylcyclooctene?
(1E)-3,3-difluoro-6-iodo-1-methylcyclooctene has a molecular weight of 286.10 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3,3-difluoro-6-iodo-1-methylcyclooctene is sourced from PubChem (CID 174020320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).