3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane

C11H17BrF6O4S2 — CID 87353417

IUPAC3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane
SMILESCCCCCCC(Br)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H17BrF6O4S2/c1-2-3-4-5-6-8(12)7-9(23(19,20)10(13,14)15)24(21,22)11(16,17)18/h8-9H,2-7H2,1H3
InChIKeyBTBYOAIHYLVPEO-UHFFFAOYSA-N
MW471.28 g/mol
LogP4.31
Rot. Bonds9

About 3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane

3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane (PubChem CID 87353417) has the molecular formula C11H17BrF6O4S2 and a molecular weight of 471.28 g/mol. Its IUPAC name is 3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane.

Molecular Properties

Compound Name3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane
PubChem CID87353417
Molecular FormulaC11H17BrF6O4S2
Molecular Weight471.28 g/mol
Exact Mass469.97
IUPAC Name3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane
SMILESCCCCCCC(Br)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H17BrF6O4S2/c1-2-3-4-5-6-8(12)7-9(23(19,20)10(13,14)15)24(21,22)11(16,17)18/h8-9H,2-7H2,1H3
InChIKeyBTBYOAIHYLVPEO-UHFFFAOYSA-N
XLogP4.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.28
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane 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 3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane?
The IUPAC name of 3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane (CID 87353417) is 3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane.
What is the SMILES notation for 3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane?
The canonical SMILES for 3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane is CCCCCCC(Br)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane?
The InChIKey is BTBYOAIHYLVPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF6O4S2/c1-2-3-4-5-6-8(12)7-9(23(19,20)10(13,14)15)24(21,22)11(16,17)18/h8-9H,2-7H2,1H3.
What are the key properties of 3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane?
3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane has a molecular weight of 471.28 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1-bis(trifluoromethylsulfonyl)nonane is sourced from PubChem (CID 87353417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).