1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane

C4F9I — CID 2775165

IUPAC1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane
SMILESFC(F)(F)C(F)(F)C(F)(I)C(F)(F)F
InChIInChI=1S/C4F9I/c5-1(6,3(8,9)10)2(7,14)4(11,12)13
InChIKeyFBJVLVWUMYWJMY-UHFFFAOYSA-N
MW345.93 g/mol
LogP3.85
Rot. Bonds1

About 1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane

1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane (PubChem CID 2775165) has the molecular formula C4F9I and a molecular weight of 345.93 g/mol. Its IUPAC name is 1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane.

Molecular Properties

Compound Name1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane
PubChem CID2775165
Molecular FormulaC4F9I
Molecular Weight345.93 g/mol
Exact Mass345.89
IUPAC Name1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane
SMILESFC(F)(F)C(F)(F)C(F)(I)C(F)(F)F
InChIInChI=1S/C4F9I/c5-1(6,3(8,9)10)2(7,14)4(11,12)13
InChIKeyFBJVLVWUMYWJMY-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.93
LogP ≤ 53.85
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 1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane?
The IUPAC name of 1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane (CID 2775165) is 1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane.
What is the SMILES notation for 1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane?
The canonical SMILES for 1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane is FC(F)(F)C(F)(F)C(F)(I)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane?
The InChIKey is FBJVLVWUMYWJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F9I/c5-1(6,3(8,9)10)2(7,14)4(11,12)13.
What are the key properties of 1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane?
1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane has a molecular weight of 345.93 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane is sourced from PubChem (CID 2775165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).