2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

C15H21F6IO — CID 129145407

IUPAC2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCC(C)OC(CC1CC2CC1C(C)C2I)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H21F6IO/c1-7(2)23-13(14(16,17)18,15(19,20)21)6-10-4-9-5-11(10)8(3)12(9)22/h7-12H,4-6H2,1-3H3
InChIKeyLJPQFVAEIHZANE-UHFFFAOYSA-N
MW458.22 g/mol
LogP5.76
Rot. Bonds4

About 2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (PubChem CID 129145407) has the molecular formula C15H21F6IO and a molecular weight of 458.22 g/mol. Its IUPAC name is 2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
PubChem CID129145407
Molecular FormulaC15H21F6IO
Molecular Weight458.22 g/mol
Exact Mass458.05
IUPAC Name2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCC(C)OC(CC1CC2CC1C(C)C2I)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H21F6IO/c1-7(2)23-13(14(16,17)18,15(19,20)21)6-10-4-9-5-11(10)8(3)12(9)22/h7-12H,4-6H2,1-3H3
InChIKeyLJPQFVAEIHZANE-UHFFFAOYSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.22
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane 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-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (CID 129145407) is 2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is CC(C)OC(CC1CC2CC1C(C)C2I)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The InChIKey is LJPQFVAEIHZANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F6IO/c1-7(2)23-13(14(16,17)18,15(19,20)21)6-10-4-9-5-11(10)8(3)12(9)22/h7-12H,4-6H2,1-3H3.
What are the key properties of 2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane has a molecular weight of 458.22 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 129145407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).