3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)

C13H17F12N3O8S4 — CID 175789295

IUPAC3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
SMILESCCCN1C=CC=C(C)C1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H15N.2C2HF6NO4S2/c1-3-6-10-7-4-5-9(2)8-10;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5,7H,3,6,8H2,1-2H3;2*9H
InChIKeyLNAVQGFHHHXLGY-UHFFFAOYSA-N
MW699.54 g/mol
LogP2.72
Rot. Bonds6

About 3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)

3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide) (PubChem CID 175789295) has the molecular formula C13H17F12N3O8S4 and a molecular weight of 699.54 g/mol. Its IUPAC name is 3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide).

Molecular Properties

Compound Name3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
PubChem CID175789295
Molecular FormulaC13H17F12N3O8S4
Molecular Weight699.54 g/mol
Exact Mass698.97
IUPAC Name3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
SMILESCCCN1C=CC=C(C)C1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H15N.2C2HF6NO4S2/c1-3-6-10-7-4-5-9(2)8-10;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5,7H,3,6,8H2,1-2H3;2*9H
InChIKeyLNAVQGFHHHXLGY-UHFFFAOYSA-N
XLogP2.72
TPSA163.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.54
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)?
The IUPAC name of 3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide) (CID 175789295) is 3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide).
What is the SMILES notation for 3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)?
The canonical SMILES for 3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide) is CCCN1C=CC=C(C)C1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)?
The InChIKey is LNAVQGFHHHXLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.2C2HF6NO4S2/c1-3-6-10-7-4-5-9(2)8-10;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5,7H,3,6,8H2,1-2H3;2*9H.
What are the key properties of 3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)?
3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide) has a molecular weight of 699.54 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide) is sourced from PubChem (CID 175789295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).