3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid

C14H13F4N3O3 — CID 162324418

IUPAC3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]ccnc1NCCc1ccc(F)cc1
InChIInChI=1S/C12H12FN3O.C2HF3O2/c13-10-3-1-9(2-4-10)5-6-14-11-12(17)16-8-7-15-11;3-2(4,5)1(6)7/h1-4,7-8H,5-6H2,(H,14,15)(H,16,17);(H,6,7)
InChIKeyFDGRBCTZZSJMKE-UHFFFAOYSA-N
MW347.27 g/mol
LogP2.20
Rot. Bonds4

About 3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid

3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 162324418) has the molecular formula C14H13F4N3O3 and a molecular weight of 347.27 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID162324418
Molecular FormulaC14H13F4N3O3
Molecular Weight347.27 g/mol
Exact Mass347.09
IUPAC Name3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]ccnc1NCCc1ccc(F)cc1
InChIInChI=1S/C12H12FN3O.C2HF3O2/c13-10-3-1-9(2-4-10)5-6-14-11-12(17)16-8-7-15-11;3-2(4,5)1(6)7/h1-4,7-8H,5-6H2,(H,14,15)(H,16,17);(H,6,7)
InChIKeyFDGRBCTZZSJMKE-UHFFFAOYSA-N
XLogP2.20
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid (CID 162324418) is 3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]ccnc1NCCc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is FDGRBCTZZSJMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O.C2HF3O2/c13-10-3-1-9(2-4-10)5-6-14-11-12(17)16-8-7-15-11;3-2(4,5)1(6)7/h1-4,7-8H,5-6H2,(H,14,15)(H,16,17);(H,6,7).
What are the key properties of 3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid?
3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 347.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162324418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).