2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine

C12H22F5NO2S — CID 86696825

IUPAC2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine
SMILESCC(C)(C)NCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F5NO2S/c1-10(2,3)18-7-5-9-21(19,20)8-4-6-11(13,14)12(15,16)17/h18H,4-9H2,1-3H3
InChIKeyUDUSQVXFKFCYJO-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.16
Rot. Bonds8

About 2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine

2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine (PubChem CID 86696825) has the molecular formula C12H22F5NO2S and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine
PubChem CID86696825
Molecular FormulaC12H22F5NO2S
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine
SMILESCC(C)(C)NCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F5NO2S/c1-10(2,3)18-7-5-9-21(19,20)8-4-6-11(13,14)12(15,16)17/h18H,4-9H2,1-3H3
InChIKeyUDUSQVXFKFCYJO-UHFFFAOYSA-N
XLogP3.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine 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-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine (CID 86696825) is 2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine is CC(C)(C)NCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine?
The InChIKey is UDUSQVXFKFCYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F5NO2S/c1-10(2,3)18-7-5-9-21(19,20)8-4-6-11(13,14)12(15,16)17/h18H,4-9H2,1-3H3.
What are the key properties of 2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine?
2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine has a molecular weight of 339.37 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine is sourced from PubChem (CID 86696825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).