1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene

C7H8FI — CID 173048663

IUPAC1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene
SMILESCC1=C(F)CCC=C1I
InChIInChI=1S/C7H8FI/c1-5-6(8)3-2-4-7(5)9/h4H,2-3H2,1H3
InChIKeySVEBDARMTFPDAS-UHFFFAOYSA-N
MW238.04 g/mol
LogP3.34
Rot. Bonds

About 1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene

1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene (PubChem CID 173048663) has the molecular formula C7H8FI and a molecular weight of 238.04 g/mol. Its IUPAC name is 1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene
PubChem CID173048663
Molecular FormulaC7H8FI
Molecular Weight238.04 g/mol
Exact Mass237.97
IUPAC Name1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene
SMILESCC1=C(F)CCC=C1I
InChIInChI=1S/C7H8FI/c1-5-6(8)3-2-4-7(5)9/h4H,2-3H2,1H3
InChIKeySVEBDARMTFPDAS-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.04
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene (CID 173048663) is 1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene is CC1=C(F)CCC=C1I.
What is the InChIKey of 1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene?
The InChIKey is SVEBDARMTFPDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FI/c1-5-6(8)3-2-4-7(5)9/h4H,2-3H2,1H3.
What are the key properties of 1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene?
1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene has a molecular weight of 238.04 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-iodo-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 173048663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).