1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid

C13H14F4N2O3 — CID 171923482

IUPAC1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CNCCN1Cc1ccc(F)cc1
InChIInChI=1S/C11H13FN2O.C2HF3O2/c12-10-3-1-9(2-4-10)8-14-6-5-13-7-11(14)15;3-2(4,5)1(6)7/h1-4,13H,5-8H2;(H,6,7)
InChIKeyRVZAHYGYXWNVQQ-UHFFFAOYSA-N
MW322.26 g/mol
LogP1.39
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid

1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 171923482) has the molecular formula C13H14F4N2O3 and a molecular weight of 322.26 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID171923482
Molecular FormulaC13H14F4N2O3
Molecular Weight322.26 g/mol
Exact Mass322.09
IUPAC Name1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CNCCN1Cc1ccc(F)cc1
InChIInChI=1S/C11H13FN2O.C2HF3O2/c12-10-3-1-9(2-4-10)8-14-6-5-13-7-11(14)15;3-2(4,5)1(6)7/h1-4,13H,5-8H2;(H,6,7)
InChIKeyRVZAHYGYXWNVQQ-UHFFFAOYSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 115101791
1-[(3,4-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 82930342
1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 154734264
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
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CID 71771164

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid (CID 171923482) is 1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CNCCN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is RVZAHYGYXWNVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O.C2HF3O2/c12-10-3-1-9(2-4-10)8-14-6-5-13-7-11(14)15;3-2(4,5)1(6)7/h1-4,13H,5-8H2;(H,6,7).
What are the key properties of 1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 322.26 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171923482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).