4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one

C13H18FN3O — CID 64693226

IUPAC4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one
SMILESC[C@H](N)c1ccc(N2CCN(C)C(=O)C2)c(F)c1
InChIInChI=1S/C13H18FN3O/c1-9(15)10-3-4-12(11(14)7-10)17-6-5-16(2)13(18)8-17/h3-4,7,9H,5-6,8,15H2,1-2H3/t9-/m0/s1
InChIKeyUMDYEHUXRJVCIY-VIFPVBQESA-N
MW251.31 g/mol
LogP1.12
Rot. Bonds2

About 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one

4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one (PubChem CID 64693226) has the molecular formula C13H18FN3O and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one
PubChem CID64693226
Molecular FormulaC13H18FN3O
Molecular Weight251.31 g/mol
Exact Mass251.14
IUPAC Name4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one
SMILESC[C@H](N)c1ccc(N2CCN(C)C(=O)C2)c(F)c1
InChIInChI=1S/C13H18FN3O/c1-9(15)10-3-4-12(11(14)7-10)17-6-5-16(2)13(18)8-17/h3-4,7,9H,5-6,8,15H2,1-2H3/t9-/m0/s1
InChIKeyUMDYEHUXRJVCIY-VIFPVBQESA-N
XLogP1.12
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methylpiperazin-2-one
CID 64695306
4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one
CID 102889325
4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one
CID 64693857
4-[4-[(1S)-1-aminoethyl]phenyl]-1-methylpiperazin-2-one
CID 78997047
1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine
CID 43188748
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride
CID 112758006
(1R)-1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine
CID 55216383
(1R)-1-(3-fluoro-4-thiomorpholin-4-ylphenyl)ethanamine
CID 28787551
4-(2-amino-4,5-difluorophenyl)-1-methylpiperazin-2-one
CID 112751827
1-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine
CID 63014492
ethyl 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 107877088
(1S)-1-[4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorophenyl]ethanamine
CID 78946584

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one (CID 64693226) is 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one is C[C@H](N)c1ccc(N2CCN(C)C(=O)C2)c(F)c1.
What is the InChIKey of 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one?
The InChIKey is UMDYEHUXRJVCIY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18FN3O/c1-9(15)10-3-4-12(11(14)7-10)17-6-5-16(2)13(18)8-17/h3-4,7,9H,5-6,8,15H2,1-2H3/t9-/m0/s1.
What are the key properties of 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one?
4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one has a molecular weight of 251.31 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 64693226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).