4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one

C13H18FN3O2 — CID 63592727

IUPAC4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one
SMILESCC(C)Oc1cc(N2CCNC(=O)C2)c(N)cc1F
InChIInChI=1S/C13H18FN3O2/c1-8(2)19-12-6-11(10(15)5-9(12)14)17-4-3-16-13(18)7-17/h5-6,8H,3-4,7,15H2,1-2H3,(H,16,18)
InChIKeyQBBVJBQLRXTUAK-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.13
Rot. Bonds3

About 4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one

4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one (PubChem CID 63592727) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one
PubChem CID63592727
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one
SMILESCC(C)Oc1cc(N2CCNC(=O)C2)c(N)cc1F
InChIInChI=1S/C13H18FN3O2/c1-8(2)19-12-6-11(10(15)5-9(12)14)17-4-3-16-13(18)7-17/h5-6,8H,3-4,7,15H2,1-2H3,(H,16,18)
InChIKeyQBBVJBQLRXTUAK-UHFFFAOYSA-N
XLogP1.13
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one?
The IUPAC name of 4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one (CID 63592727) is 4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one.
What is the SMILES notation for 4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one?
The canonical SMILES for 4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one is CC(C)Oc1cc(N2CCNC(=O)C2)c(N)cc1F.
What is the InChIKey of 4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one?
The InChIKey is QBBVJBQLRXTUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-8(2)19-12-6-11(10(15)5-9(12)14)17-4-3-16-13(18)7-17/h5-6,8H,3-4,7,15H2,1-2H3,(H,16,18).
What are the key properties of 4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one?
4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one has a molecular weight of 267.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one is sourced from PubChem (CID 63592727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).