1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane

C8H12F5I — CID 135061023

IUPAC1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane
SMILESCCCCC(CI)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F5I/c1-2-3-4-6(5-14)7(9,10)8(11,12)13/h6H,2-5H2,1H3
InChIKeyDFQYBWQWDTYRBS-UHFFFAOYSA-N
MW330.08 g/mol
LogP4.43
Rot. Bonds5

About 1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane

1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane (PubChem CID 135061023) has the molecular formula C8H12F5I and a molecular weight of 330.08 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane
PubChem CID135061023
Molecular FormulaC8H12F5I
Molecular Weight330.08 g/mol
Exact Mass329.99
IUPAC Name1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane
SMILESCCCCC(CI)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F5I/c1-2-3-4-6(5-14)7(9,10)8(11,12)13/h6H,2-5H2,1H3
InChIKeyDFQYBWQWDTYRBS-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.08
LogP ≤ 54.43
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane?
The IUPAC name of 1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane (CID 135061023) is 1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane?
The canonical SMILES for 1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane is CCCCC(CI)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane?
The InChIKey is DFQYBWQWDTYRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5I/c1-2-3-4-6(5-14)7(9,10)8(11,12)13/h6H,2-5H2,1H3.
What are the key properties of 1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane?
1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane has a molecular weight of 330.08 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-3-(iodomethyl)heptane is sourced from PubChem (CID 135061023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).