N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine

C13H12F3N3O3S — CID 167776249

IUPACN-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine
SMILESO=S(=O)(c1ccc(OCCNc2cnccn2)cc1)C(F)(F)F
InChIInChI=1S/C13H12F3N3O3S/c14-13(15,16)23(20,21)11-3-1-10(2-4-11)22-8-7-19-12-9-17-5-6-18-12/h1-6,9H,7-8H2,(H,18,19)
InChIKeyHCAVCJJKJWMSOT-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.26
Rot. Bonds6

About N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine

N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine (PubChem CID 167776249) has the molecular formula C13H12F3N3O3S and a molecular weight of 347.32 g/mol. Its IUPAC name is N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine.

Molecular Properties

Compound NameN-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine
PubChem CID167776249
Molecular FormulaC13H12F3N3O3S
Molecular Weight347.32 g/mol
Exact Mass347.06
IUPAC NameN-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine
SMILESO=S(=O)(c1ccc(OCCNc2cnccn2)cc1)C(F)(F)F
InChIInChI=1S/C13H12F3N3O3S/c14-13(15,16)23(20,21)11-3-1-10(2-4-11)22-8-7-19-12-9-17-5-6-18-12/h1-6,9H,7-8H2,(H,18,19)
InChIKeyHCAVCJJKJWMSOT-UHFFFAOYSA-N
XLogP2.26
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine?
The IUPAC name of N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine (CID 167776249) is N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine.
What is the SMILES notation for N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine?
The canonical SMILES for N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine is O=S(=O)(c1ccc(OCCNc2cnccn2)cc1)C(F)(F)F.
What is the InChIKey of N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine?
The InChIKey is HCAVCJJKJWMSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3S/c14-13(15,16)23(20,21)11-3-1-10(2-4-11)22-8-7-19-12-9-17-5-6-18-12/h1-6,9H,7-8H2,(H,18,19).
What are the key properties of N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine?
N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine has a molecular weight of 347.32 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]pyrazin-2-amine is sourced from PubChem (CID 167776249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).