5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile

C8H7F3N4O — CID 104917143

IUPAC5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(NCC(O)C(F)(F)F)cn1
InChIInChI=1S/C8H7F3N4O/c9-8(10,11)6(16)3-15-7-4-13-5(1-12)2-14-7/h2,4,6,16H,3H2,(H,14,15)
InChIKeyXYGPBFIFUCTFGX-UHFFFAOYSA-N
MW232.16 g/mol
LogP0.68
Rot. Bonds3

About 5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile

5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile (PubChem CID 104917143) has the molecular formula C8H7F3N4O and a molecular weight of 232.16 g/mol. Its IUPAC name is 5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile
PubChem CID104917143
Molecular FormulaC8H7F3N4O
Molecular Weight232.16 g/mol
Exact Mass232.06
IUPAC Name5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(NCC(O)C(F)(F)F)cn1
InChIInChI=1S/C8H7F3N4O/c9-8(10,11)6(16)3-15-7-4-13-5(1-12)2-14-7/h2,4,6,16H,3H2,(H,14,15)
InChIKeyXYGPBFIFUCTFGX-UHFFFAOYSA-N
XLogP0.68
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile (CID 104917143) is 5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile is N#Cc1cnc(NCC(O)C(F)(F)F)cn1.
What is the InChIKey of 5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile?
The InChIKey is XYGPBFIFUCTFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O/c9-8(10,11)6(16)3-15-7-4-13-5(1-12)2-14-7/h2,4,6,16H,3H2,(H,14,15).
What are the key properties of 5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile?
5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile has a molecular weight of 232.16 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 104917143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).