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

C8H11F2N3O2 — CID 104858476

IUPAC3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methylpyrazin-2-one
SMILESCn1ccnc(NCC(F)(F)CO)c1=O
InChIInChI=1S/C8H11F2N3O2/c1-13-3-2-11-6(7(13)15)12-4-8(9,10)5-14/h2-3,14H,4-5H2,1H3,(H,11,12)
InChIKeyGDPLJPZYORDJFG-UHFFFAOYSA-N
MW219.19 g/mol
LogP-0.18
Rot. Bonds4

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

3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methylpyrazin-2-one (PubChem CID 104858476) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methylpyrazin-2-one
PubChem CID104858476
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Name3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methylpyrazin-2-one
SMILESCn1ccnc(NCC(F)(F)CO)c1=O
InChIInChI=1S/C8H11F2N3O2/c1-13-3-2-11-6(7(13)15)12-4-8(9,10)5-14/h2-3,14H,4-5H2,1H3,(H,11,12)
InChIKeyGDPLJPZYORDJFG-UHFFFAOYSA-N
XLogP-0.18
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-0.18
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-methylpyrazin-2-one?
The IUPAC name of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methylpyrazin-2-one (CID 104858476) is 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methylpyrazin-2-one is Cn1ccnc(NCC(F)(F)CO)c1=O.
What is the InChIKey of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methylpyrazin-2-one?
The InChIKey is GDPLJPZYORDJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-13-3-2-11-6(7(13)15)12-4-8(9,10)5-14/h2-3,14H,4-5H2,1H3,(H,11,12).
What are the key properties of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methylpyrazin-2-one?
3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methylpyrazin-2-one has a molecular weight of 219.19 g/mol, XLogP of -0.18, 4 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-methylpyrazin-2-one is sourced from PubChem (CID 104858476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).