3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C10H18F6N2O4S2 — CID 173083829

IUPAC3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCC1CCNC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H17N.C2HF6NO4S2/c1-2-3-4-8-5-6-9-7-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-9H,2-7H2,1H3;9H
InChIKeyBLMNOLTVMLJHOQ-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.06
Rot. Bonds5

About 3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 173083829) has the molecular formula C10H18F6N2O4S2 and a molecular weight of 408.39 g/mol. Its IUPAC name is 3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID173083829
Molecular FormulaC10H18F6N2O4S2
Molecular Weight408.39 g/mol
Exact Mass408.06
IUPAC Name3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCC1CCNC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H17N.C2HF6NO4S2/c1-2-3-4-8-5-6-9-7-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-9H,2-7H2,1H3;9H
InChIKeyBLMNOLTVMLJHOQ-UHFFFAOYSA-N
XLogP2.06
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 173083829) is 3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCC1CCNC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is BLMNOLTVMLJHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.C2HF6NO4S2/c1-2-3-4-8-5-6-9-7-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-9H,2-7H2,1H3;9H.
What are the key properties of 3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 408.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 173083829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).