3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one

C11H16ClF2N3O — CID 107490116

IUPAC3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(N(CCCl)CC(F)F)c1=O
InChIInChI=1S/C11H16ClF2N3O/c1-8(2)17-6-4-15-10(11(17)18)16(5-3-12)7-9(13)14/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyFHIYWGGTUWMUNL-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.13
Rot. Bonds6

About 3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one

3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one (PubChem CID 107490116) has the molecular formula C11H16ClF2N3O and a molecular weight of 279.72 g/mol. Its IUPAC name is 3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one
PubChem CID107490116
Molecular FormulaC11H16ClF2N3O
Molecular Weight279.72 g/mol
Exact Mass279.09
IUPAC Name3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(N(CCCl)CC(F)F)c1=O
InChIInChI=1S/C11H16ClF2N3O/c1-8(2)17-6-4-15-10(11(17)18)16(5-3-12)7-9(13)14/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyFHIYWGGTUWMUNL-UHFFFAOYSA-N
XLogP2.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.13
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-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one
CID 55184433
3-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrazin-2-one
CID 107490132
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-methylpyrazin-2-one
CID 107484278
3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one
CID 102871485
3-[butyl(2-hydroxyethyl)amino]-1-propan-2-ylpyrazin-2-one
CID 62928158
3-[2-aminoethyl(2-methoxyethyl)amino]-1-propan-2-ylpyrazin-2-one
CID 113468467
3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one
CID 107490714
3-[3-aminopropyl(2-methoxyethyl)amino]-1-propan-2-ylpyrazin-2-one
CID 63287336
3-[benzyl(2-hydroxyethyl)amino]-1-propan-2-ylpyrazin-2-one
CID 62929910
3-[5-aminopentyl(methyl)amino]-1-propan-2-ylpyrazin-2-one
CID 107206954
3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one
CID 106141809
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpyridin-2-amine
CID 107489921

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one (CID 107490116) is 3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(N(CCCl)CC(F)F)c1=O.
What is the InChIKey of 3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is FHIYWGGTUWMUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF2N3O/c1-8(2)17-6-4-15-10(11(17)18)16(5-3-12)7-9(13)14/h4,6,8-9H,3,5,7H2,1-2H3.
What are the key properties of 3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one?
3-[2-chloroethyl(2,2-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 279.72 g/mol, XLogP of 2.13, 6 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-difluoroethyl)amino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 107490116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).