N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide

C12H22F5NO2S — CID 18735744

IUPACN-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide
SMILESCC(C)N(CCC(C)(C)C)S(=O)(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F5NO2S/c1-9(2)18(7-6-10(3,4)5)21(19,20)8-11(13,14)12(15,16)17/h9H,6-8H2,1-5H3
InChIKeyPVACOMHVUHSRGK-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.66
Rot. Bonds6

About N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide

N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide (PubChem CID 18735744) has the molecular formula C12H22F5NO2S and a molecular weight of 339.37 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide
PubChem CID18735744
Molecular FormulaC12H22F5NO2S
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC NameN-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide
SMILESCC(C)N(CCC(C)(C)C)S(=O)(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F5NO2S/c1-9(2)18(7-6-10(3,4)5)21(19,20)8-11(13,14)12(15,16)17/h9H,6-8H2,1-5H3
InChIKeyPVACOMHVUHSRGK-UHFFFAOYSA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide (CID 18735744) is N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide is CC(C)N(CCC(C)(C)C)S(=O)(=O)CC(F)(F)C(F)(F)F.
What is the InChIKey of N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide?
The InChIKey is PVACOMHVUHSRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F5NO2S/c1-9(2)18(7-6-10(3,4)5)21(19,20)8-11(13,14)12(15,16)17/h9H,6-8H2,1-5H3.
What are the key properties of N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide?
N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide has a molecular weight of 339.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide is sourced from PubChem (CID 18735744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).