2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene

C9H11F2I — CID 71013828

IUPAC2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene
SMILESCCC1=C(C)CC(F)(I)C=C1F
InChIInChI=1S/C9H11F2I/c1-3-7-6(2)4-9(11,12)5-8(7)10/h5H,3-4H2,1-2H3
InChIKeyIPKQRPRLIFBXGK-UHFFFAOYSA-N
MW284.09 g/mol
LogP4.07
Rot. Bonds1

About 2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene

2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene (PubChem CID 71013828) has the molecular formula C9H11F2I and a molecular weight of 284.09 g/mol. Its IUPAC name is 2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene
PubChem CID71013828
Molecular FormulaC9H11F2I
Molecular Weight284.09 g/mol
Exact Mass283.99
IUPAC Name2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene
SMILESCCC1=C(C)CC(F)(I)C=C1F
InChIInChI=1S/C9H11F2I/c1-3-7-6(2)4-9(11,12)5-8(7)10/h5H,3-4H2,1-2H3
InChIKeyIPKQRPRLIFBXGK-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.09
LogP ≤ 54.07
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 2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene?
The IUPAC name of 2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene (CID 71013828) is 2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene is CCC1=C(C)CC(F)(I)C=C1F.
What is the InChIKey of 2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene?
The InChIKey is IPKQRPRLIFBXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2I/c1-3-7-6(2)4-9(11,12)5-8(7)10/h5H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene?
2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene has a molecular weight of 284.09 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,5-difluoro-5-iodo-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 71013828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).