3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one

C9H13F2N3O2 — CID 104858532

IUPAC3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(NCC(F)(F)CO)c1=O
InChIInChI=1S/C9H13F2N3O2/c1-2-14-4-3-12-7(8(14)16)13-5-9(10,11)6-15/h3-4,15H,2,5-6H2,1H3,(H,12,13)
InChIKeyCHYBVQMZQKGEQY-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.30
Rot. Bonds5

About 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one

3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one (PubChem CID 104858532) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one.

Molecular Properties

Compound Name3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one
PubChem CID104858532
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(NCC(F)(F)CO)c1=O
InChIInChI=1S/C9H13F2N3O2/c1-2-14-4-3-12-7(8(14)16)13-5-9(10,11)6-15/h3-4,15H,2,5-6H2,1H3,(H,12,13)
InChIKeyCHYBVQMZQKGEQY-UHFFFAOYSA-N
XLogP0.30
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one?
The IUPAC name of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one (CID 104858532) is 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one.
What is the SMILES notation for 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one?
The canonical SMILES for 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one is CCn1ccnc(NCC(F)(F)CO)c1=O.
What is the InChIKey of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one?
The InChIKey is CHYBVQMZQKGEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-2-14-4-3-12-7(8(14)16)13-5-9(10,11)6-15/h3-4,15H,2,5-6H2,1H3,(H,12,13).
What are the key properties of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one?
3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one has a molecular weight of 233.22 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one is sourced from PubChem (CID 104858532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).