4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one

C12H16FN3O — CID 63595562

IUPAC4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ccc(CN)cc1F
InChIInChI=1S/C12H16FN3O/c1-8-12(17)15-4-5-16(8)11-3-2-9(7-14)6-10(11)13/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,17)
InChIKeyIXYMUHHEGQPPMY-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.61
Rot. Bonds2

About 4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one

4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one (PubChem CID 63595562) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one
PubChem CID63595562
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ccc(CN)cc1F
InChIInChI=1S/C12H16FN3O/c1-8-12(17)15-4-5-16(8)11-3-2-9(7-14)6-10(11)13/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,17)
InChIKeyIXYMUHHEGQPPMY-UHFFFAOYSA-N
XLogP0.61
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one (CID 63595562) is 4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1c1ccc(CN)cc1F.
What is the InChIKey of 4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one?
The InChIKey is IXYMUHHEGQPPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-8-12(17)15-4-5-16(8)11-3-2-9(7-14)6-10(11)13/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,17).
What are the key properties of 4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one?
4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one has a molecular weight of 237.28 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63595562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).