1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C9H12F6N2O4S2 — CID 172732295

IUPAC1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCN1C=CC=CC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H11N.C2HF6NO4S2/c1-2-8-6-4-3-5-7-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-6H,2,7H2,1H3;9H
InChIKeyHYOUPNGRBRKHSN-UHFFFAOYSA-N
MW390.33 g/mol
LogP1.67
Rot. Bonds3

About 1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 172732295) has the molecular formula C9H12F6N2O4S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID172732295
Molecular FormulaC9H12F6N2O4S2
Molecular Weight390.33 g/mol
Exact Mass390.01
IUPAC Name1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCN1C=CC=CC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H11N.C2HF6NO4S2/c1-2-8-6-4-3-5-7-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-6H,2,7H2,1H3;9H
InChIKeyHYOUPNGRBRKHSN-UHFFFAOYSA-N
XLogP1.67
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 172732295) is 1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCN1C=CC=CC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is HYOUPNGRBRKHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N.C2HF6NO4S2/c1-2-8-6-4-3-5-7-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-6H,2,7H2,1H3;9H.
What are the key properties of 1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 390.33 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 172732295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).