(1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine

C13H16F3NO2S — CID 10494927

IUPAC(1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine
SMILESC[C@@H](c1ccccc1S(=O)(=O)/C=C/C(F)(F)F)N(C)C
InChIInChI=1S/C13H16F3NO2S/c1-10(17(2)3)11-6-4-5-7-12(11)20(18,19)9-8-13(14,15)16/h4-10H,1-3H3/b9-8+/t10-/m0/s1
InChIKeyVNGCYPQOOJJSEN-DDXVTDLHSA-N
MW307.34 g/mol
LogP3.16
Rot. Bonds4

About (1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine

(1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine (PubChem CID 10494927) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is (1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine
PubChem CID10494927
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name(1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine
SMILESC[C@@H](c1ccccc1S(=O)(=O)/C=C/C(F)(F)F)N(C)C
InChIInChI=1S/C13H16F3NO2S/c1-10(17(2)3)11-6-4-5-7-12(11)20(18,19)9-8-13(14,15)16/h4-10H,1-3H3/b9-8+/t10-/m0/s1
InChIKeyVNGCYPQOOJJSEN-DDXVTDLHSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine?
The IUPAC name of (1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine (CID 10494927) is (1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine.
What is the SMILES notation for (1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine?
The canonical SMILES for (1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine is C[C@@H](c1ccccc1S(=O)(=O)/C=C/C(F)(F)F)N(C)C.
What is the InChIKey of (1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine?
The InChIKey is VNGCYPQOOJJSEN-DDXVTDLHSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-10(17(2)3)11-6-4-5-7-12(11)20(18,19)9-8-13(14,15)16/h4-10H,1-3H3/b9-8+/t10-/m0/s1.
What are the key properties of (1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine?
(1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine has a molecular weight of 307.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dimethyl-1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylphenyl]ethanamine is sourced from PubChem (CID 10494927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).