1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine

C9H8F3NO2S — CID 89225388

IUPAC1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine
SMILESC=C(N)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2S/c1-6(13)7-2-4-8(5-3-7)16(14,15)9(10,11)12/h2-5H,1,13H2
InChIKeyIMBNUHSDZXYUFC-UHFFFAOYSA-N
MW251.23 g/mol
LogP1.91
Rot. Bonds2

About 1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine

1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine (PubChem CID 89225388) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine
PubChem CID89225388
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine
SMILESC=C(N)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2S/c1-6(13)7-2-4-8(5-3-7)16(14,15)9(10,11)12/h2-5H,1,13H2
InChIKeyIMBNUHSDZXYUFC-UHFFFAOYSA-N
XLogP1.91
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine?
The IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine (CID 89225388) is 1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine.
What is the SMILES notation for 1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine?
The canonical SMILES for 1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine is C=C(N)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine?
The InChIKey is IMBNUHSDZXYUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c1-6(13)7-2-4-8(5-3-7)16(14,15)9(10,11)12/h2-5H,1,13H2.
What are the key properties of 1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine?
1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine has a molecular weight of 251.23 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfonyl)phenyl]ethenamine is sourced from PubChem (CID 89225388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).