3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one

C9H11ClF3N3O — CID 107490714

IUPAC3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one
SMILESCn1ccnc(N(CCCl)CC(F)(F)F)c1=O
InChIInChI=1S/C9H11ClF3N3O/c1-15-5-3-14-7(8(15)17)16(4-2-10)6-9(11,12)13/h3,5H,2,4,6H2,1H3
InChIKeyOFPCIUIHPJFCTE-UHFFFAOYSA-N
MW269.65 g/mol
LogP1.39
Rot. Bonds4

About 3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one

3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one (PubChem CID 107490714) has the molecular formula C9H11ClF3N3O and a molecular weight of 269.65 g/mol. Its IUPAC name is 3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one
PubChem CID107490714
Molecular FormulaC9H11ClF3N3O
Molecular Weight269.65 g/mol
Exact Mass269.05
IUPAC Name3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one
SMILESCn1ccnc(N(CCCl)CC(F)(F)F)c1=O
InChIInChI=1S/C9H11ClF3N3O/c1-15-5-3-14-7(8(15)17)16(4-2-10)6-9(11,12)13/h3,5H,2,4,6H2,1H3
InChIKeyOFPCIUIHPJFCTE-UHFFFAOYSA-N
XLogP1.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-aminoethyl(propyl)amino]-1-methylpyrazin-2-one
CID 63766845
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-methylpyrazin-2-one
CID 107484278
N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine
CID 107490693
3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one
CID 107490116
3-[2-hydroxyethyl(methyl)amino]-1-methylpyrazin-2-one
CID 62940803
3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one
CID 80669412
3-[2-aminoethyl(butyl)amino]-1-methylpyrazin-2-one
CID 62940454
3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-methylamino]-1-methylpyrazin-2-one
CID 136519461
5-bromo-N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 107490631
3-[cyclobutyl(methyl)amino]-1-methylpyrazin-2-one
CID 126856997
3-[ethyl-(4-methyl-3-oxopyrazin-2-yl)amino]propanimidamide
CID 62940592
N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 107490656

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one?
The IUPAC name of 3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one (CID 107490714) is 3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one is Cn1ccnc(N(CCCl)CC(F)(F)F)c1=O.
What is the InChIKey of 3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one?
The InChIKey is OFPCIUIHPJFCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O/c1-15-5-3-14-7(8(15)17)16(4-2-10)6-9(11,12)13/h3,5H,2,4,6H2,1H3.
What are the key properties of 3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one?
3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one has a molecular weight of 269.65 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one is sourced from PubChem (CID 107490714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).