1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene

C9H8F5I — CID 131977923

IUPAC1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1C=C(C(F)(F)F)C=C(C(F)(F)I)C1
InChIInChI=1S/C9H8F5I/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2,4-5H,3H2,1H3
InChIKeyONKXEHDWEUTNAN-UHFFFAOYSA-N
MW338.06 g/mol
LogP4.47
Rot. Bonds1

About 1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene

1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 131977923) has the molecular formula C9H8F5I and a molecular weight of 338.06 g/mol. Its IUPAC name is 1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID131977923
Molecular FormulaC9H8F5I
Molecular Weight338.06 g/mol
Exact Mass337.96
IUPAC Name1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1C=C(C(F)(F)F)C=C(C(F)(F)I)C1
InChIInChI=1S/C9H8F5I/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2,4-5H,3H2,1H3
InChIKeyONKXEHDWEUTNAN-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.06
LogP ≤ 54.47
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-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 131977923) is 1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene is CC1C=C(C(F)(F)F)C=C(C(F)(F)I)C1.
What is the InChIKey of 1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is ONKXEHDWEUTNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5I/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2,4-5H,3H2,1H3.
What are the key properties of 1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 338.06 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(iodo)methyl]-5-methyl-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 131977923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).