2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one

C9H16F3N3O3S — CID 79805917

IUPAC2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(N)(C(=O)N1CCN(S(C)(=O)=O)CC1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O3S/c1-8(13,9(10,11)12)7(16)14-3-5-15(6-4-14)19(2,17)18/h3-6,13H2,1-2H3
InChIKeyZGRWLAUSSCPLQS-UHFFFAOYSA-N
MW303.31 g/mol
LogP-0.63
Rot. Bonds2

About 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one

2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 79805917) has the molecular formula C9H16F3N3O3S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID79805917
Molecular FormulaC9H16F3N3O3S
Molecular Weight303.31 g/mol
Exact Mass303.09
IUPAC Name2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(N)(C(=O)N1CCN(S(C)(=O)=O)CC1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O3S/c1-8(13,9(10,11)12)7(16)14-3-5-15(6-4-14)19(2,17)18/h3-6,13H2,1-2H3
InChIKeyZGRWLAUSSCPLQS-UHFFFAOYSA-N
XLogP-0.63
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one (CID 79805917) is 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one is CC(N)(C(=O)N1CCN(S(C)(=O)=O)CC1)C(F)(F)F.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is ZGRWLAUSSCPLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O3S/c1-8(13,9(10,11)12)7(16)14-3-5-15(6-4-14)19(2,17)18/h3-6,13H2,1-2H3.
What are the key properties of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 303.31 g/mol, XLogP of -0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 79805917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).