2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane

C11H12F11I — CID 89292902

IUPAC2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane
SMILESFC(F)C(CC(CCCCI)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F11I/c12-7(13)8(10(17,18)19,11(20,21)22)5-6(9(14,15)16)3-1-2-4-23/h6-7H,1-5H2
InChIKeyPEETVXLTVHMHLD-UHFFFAOYSA-N
MW480.10 g/mol
LogP6.54
Rot. Bonds7

About 2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane

2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane (PubChem CID 89292902) has the molecular formula C11H12F11I and a molecular weight of 480.10 g/mol. Its IUPAC name is 2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane.

Molecular Properties

Compound Name2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane
PubChem CID89292902
Molecular FormulaC11H12F11I
Molecular Weight480.10 g/mol
Exact Mass479.98
IUPAC Name2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane
SMILESFC(F)C(CC(CCCCI)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F11I/c12-7(13)8(10(17,18)19,11(20,21)22)5-6(9(14,15)16)3-1-2-4-23/h6-7H,1-5H2
InChIKeyPEETVXLTVHMHLD-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.10
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane 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 2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane?
The IUPAC name of 2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane (CID 89292902) is 2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane.
What is the SMILES notation for 2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane?
The canonical SMILES for 2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane is FC(F)C(CC(CCCCI)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane?
The InChIKey is PEETVXLTVHMHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F11I/c12-7(13)8(10(17,18)19,11(20,21)22)5-6(9(14,15)16)3-1-2-4-23/h6-7H,1-5H2.
What are the key properties of 2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane?
2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane has a molecular weight of 480.10 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1,1,1-trifluoro-8-iodo-2,4-bis(trifluoromethyl)octane is sourced from PubChem (CID 89292902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).