4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione

C12H14FN3O2 — CID 66063433

IUPAC4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1ccc(F)cc1CN
InChIInChI=1S/C12H14FN3O2/c1-7-12(18)15-11(17)6-16(7)10-3-2-9(13)4-8(10)5-14/h2-4,7H,5-6,14H2,1H3,(H,15,17,18)
InChIKeyBKELNMDRFCDCDU-UHFFFAOYSA-N
MW251.26 g/mol
LogP0.14
Rot. Bonds2

About 4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione

4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione (PubChem CID 66063433) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione
PubChem CID66063433
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1ccc(F)cc1CN
InChIInChI=1S/C12H14FN3O2/c1-7-12(18)15-11(17)6-16(7)10-3-2-9(13)4-8(10)5-14/h2-4,7H,5-6,14H2,1H3,(H,15,17,18)
InChIKeyBKELNMDRFCDCDU-UHFFFAOYSA-N
XLogP0.14
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-3-methylpiperazine-2,6-dione
CID 66062945
4-[2-(aminomethyl)phenyl]-3-methylpiperazine-2,6-dione
CID 66061098
4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione
CID 66063651
4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione
CID 66061174
4-(4-acetyl-2-fluorophenyl)-3-methylpiperazine-2,6-dione
CID 66062919
4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione
CID 66069266
[2-(2,4-dimethylpiperidin-1-yl)-5-fluorophenyl]methanamine
CID 55062001
3-methyl-4-[2-[(2-methylpropylamino)methyl]phenyl]piperazine-2,6-dione
CID 66062756
[2-(2,5-dimethylmorpholin-4-yl)-5-fluorophenyl]methanamine
CID 43544860
[2-(2-ethylpiperidin-1-yl)-5-fluorophenyl]methanamine
CID 43313937
3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77111264
2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde
CID 114065144

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione (CID 66063433) is 4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1c1ccc(F)cc1CN.
What is the InChIKey of 4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione?
The InChIKey is BKELNMDRFCDCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-7-12(18)15-11(17)6-16(7)10-3-2-9(13)4-8(10)5-14/h2-4,7H,5-6,14H2,1H3,(H,15,17,18).
What are the key properties of 4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione?
4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione has a molecular weight of 251.26 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66063433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).