1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane

C6H6F7I — CID 2782603

IUPAC1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane
SMILESCC(I)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F7I/c1-3(14)2-4(7,5(8,9)10)6(11,12)13/h3H,2H2,1H3
InChIKeyDOOITBZJYVIFEO-UHFFFAOYSA-N
MW338.00 g/mol
LogP4.03
Rot. Bonds2

About 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane

1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane (PubChem CID 2782603) has the molecular formula C6H6F7I and a molecular weight of 338.00 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane
PubChem CID2782603
Molecular FormulaC6H6F7I
Molecular Weight338.00 g/mol
Exact Mass337.94
IUPAC Name1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane
SMILESCC(I)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F7I/c1-3(14)2-4(7,5(8,9)10)6(11,12)13/h3H,2H2,1H3
InChIKeyDOOITBZJYVIFEO-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.00
LogP ≤ 54.03
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'}

Analyze 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane?
The IUPAC name of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane (CID 2782603) is 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane.
What is the SMILES notation for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane?
The canonical SMILES for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane is CC(I)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane?
The InChIKey is DOOITBZJYVIFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F7I/c1-3(14)2-4(7,5(8,9)10)6(11,12)13/h3H,2H2,1H3.
What are the key properties of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane?
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane has a molecular weight of 338.00 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)pentane is sourced from PubChem (CID 2782603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).