2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline

C13H17F3N4O2S — CID 145075865

IUPAC2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline
SMILES[H]/N=C/c1c(N)cccc1N1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H17F3N4O2S/c14-13(15,16)9-23(21,22)20-6-4-19(5-7-20)12-3-1-2-11(18)10(12)8-17/h1-3,8,17H,4-7,9,18H2/b17-8+
InChIKeyNGNWDJNUELRDAI-CAOOACKPSA-N
MW350.37 g/mol
LogP1.28
Rot. Bonds4

About 2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline

2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline (PubChem CID 145075865) has the molecular formula C13H17F3N4O2S and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline
PubChem CID145075865
Molecular FormulaC13H17F3N4O2S
Molecular Weight350.37 g/mol
Exact Mass350.10
IUPAC Name2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline
SMILES[H]/N=C/c1c(N)cccc1N1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H17F3N4O2S/c14-13(15,16)9-23(21,22)20-6-4-19(5-7-20)12-3-1-2-11(18)10(12)8-17/h1-3,8,17H,4-7,9,18H2/b17-8+
InChIKeyNGNWDJNUELRDAI-CAOOACKPSA-N
XLogP1.28
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline?
The IUPAC name of 2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline (CID 145075865) is 2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline.
What is the SMILES notation for 2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline?
The canonical SMILES for 2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline is [H]/N=C/c1c(N)cccc1N1CCN(S(=O)(=O)CC(F)(F)F)CC1.
What is the InChIKey of 2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline?
The InChIKey is NGNWDJNUELRDAI-CAOOACKPSA-N. The full InChI is InChI=1S/C13H17F3N4O2S/c14-13(15,16)9-23(21,22)20-6-4-19(5-7-20)12-3-1-2-11(18)10(12)8-17/h1-3,8,17H,4-7,9,18H2/b17-8+.
What are the key properties of 2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline?
2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline has a molecular weight of 350.37 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]aniline is sourced from PubChem (CID 145075865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).