N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide

C12H17F8NO3S2 — CID 87315617

IUPACN,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide
SMILESCN(C)C(=O)C(C)(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F8NO3S2/c1-9(8(22)21(2)3,4-6-25-12(18,19)20)26(23,24)7-5-10(13,14)11(15,16)17/h4-7H2,1-3H3
InChIKeyRVAYEVSIKLYOAL-UHFFFAOYSA-N
MW439.39 g/mol
LogP3.48
Rot. Bonds8

About N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide

N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide (PubChem CID 87315617) has the molecular formula C12H17F8NO3S2 and a molecular weight of 439.39 g/mol. Its IUPAC name is N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide.

Molecular Properties

Compound NameN,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide
PubChem CID87315617
Molecular FormulaC12H17F8NO3S2
Molecular Weight439.39 g/mol
Exact Mass439.05
IUPAC NameN,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide
SMILESCN(C)C(=O)C(C)(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F8NO3S2/c1-9(8(22)21(2)3,4-6-25-12(18,19)20)26(23,24)7-5-10(13,14)11(15,16)17/h4-7H2,1-3H3
InChIKeyRVAYEVSIKLYOAL-UHFFFAOYSA-N
XLogP3.48
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5,6,6,6-pentafluoro-N,N,2-trimethyl-2-(3,3,3-trifluoropropylsulfonyl)hexanamide
CID 57788371
N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide
CID 87315722
N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 56826276
N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 78883754
(3S)-N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 95573233
(3R)-N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 95573234
N,N-dimethyl-4-(3-methylbutylsulfonyl)butanamide
CID 78877046

Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide?
The IUPAC name of N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide (CID 87315617) is N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide.
What is the SMILES notation for N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide?
The canonical SMILES for N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide is CN(C)C(=O)C(C)(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide?
The InChIKey is RVAYEVSIKLYOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F8NO3S2/c1-9(8(22)21(2)3,4-6-25-12(18,19)20)26(23,24)7-5-10(13,14)11(15,16)17/h4-7H2,1-3H3.
What are the key properties of N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide?
N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide has a molecular weight of 439.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide is sourced from PubChem (CID 87315617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).