ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one

C13H25F3N2O — CID 145287236

IUPACethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one
SMILESCC.CC(C)C(=O)N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O.C2H6/c1-9(2)10(17)16-7-5-15(6-8-16)4-3-11(12,13)14;1-2/h9H,3-8H2,1-2H3;1-2H3
InChIKeyMKHNDJFQPMXKRL-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.77
Rot. Bonds3

About ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one

ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one (PubChem CID 145287236) has the molecular formula C13H25F3N2O and a molecular weight of 282.35 g/mol. Its IUPAC name is ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Nameethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one
PubChem CID145287236
Molecular FormulaC13H25F3N2O
Molecular Weight282.35 g/mol
Exact Mass282.19
IUPAC Nameethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one
SMILESCC.CC(C)C(=O)N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O.C2H6/c1-9(2)10(17)16-7-5-15(6-8-16)4-3-11(12,13)14;1-2/h9H,3-8H2,1-2H3;1-2H3
InChIKeyMKHNDJFQPMXKRL-UHFFFAOYSA-N
XLogP2.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one?
The IUPAC name of ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one (CID 145287236) is ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one is CC.CC(C)C(=O)N1CCN(CCC(F)(F)F)CC1.
What is the InChIKey of ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one?
The InChIKey is MKHNDJFQPMXKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O.C2H6/c1-9(2)10(17)16-7-5-15(6-8-16)4-3-11(12,13)14;1-2/h9H,3-8H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one?
ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one has a molecular weight of 282.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 145287236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).