methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate

C8H9F2N3O2 — CID 88901263

IUPACmethyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NCC(F)F
InChIInChI=1S/C8H9F2N3O2/c1-15-8(14)6-7(12-3-2-11-6)13-4-5(9)10/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyAGIOZQVMVOVFKZ-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.94
Rot. Bonds4

About methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate

methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate (PubChem CID 88901263) has the molecular formula C8H9F2N3O2 and a molecular weight of 217.18 g/mol. Its IUPAC name is methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate
PubChem CID88901263
Molecular FormulaC8H9F2N3O2
Molecular Weight217.18 g/mol
Exact Mass217.07
IUPAC Namemethyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NCC(F)F
InChIInChI=1S/C8H9F2N3O2/c1-15-8(14)6-7(12-3-2-11-6)13-4-5(9)10/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyAGIOZQVMVOVFKZ-UHFFFAOYSA-N
XLogP0.94
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 72669
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CID 227251
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CID 824637
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CID 14536427
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CID 44558107
CID 44558107
CID 58840780
CID 58840780
CID 168277678
CID 168277678
CID 20699543
CID 20699543
CID 29983315
CID 29983315
CID 129915850
CID 129915850
CID 168269528
CID 168269528
CID 168271480
CID 168271480

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate (CID 88901263) is methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate is COC(=O)c1nccnc1NCC(F)F.
What is the InChIKey of methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate?
The InChIKey is AGIOZQVMVOVFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2/c1-15-8(14)6-7(12-3-2-11-6)13-4-5(9)10/h2-3,5H,4H2,1H3,(H,12,13).
What are the key properties of methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate?
methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate has a molecular weight of 217.18 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate is sourced from PubChem (CID 88901263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).