4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one

C12H16FN3O — CID 63596156

IUPAC4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1ccc(F)cc1N
InChIInChI=1S/C12H16FN3O/c1-12(2)11(17)15-5-6-16(12)10-4-3-8(13)7-9(10)14/h3-4,7H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyFKIQRYWOCWANPL-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.12
Rot. Bonds1

About 4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one

4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one (PubChem CID 63596156) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one
PubChem CID63596156
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1ccc(F)cc1N
InChIInChI=1S/C12H16FN3O/c1-12(2)11(17)15-5-6-16(12)10-4-3-8(13)7-9(10)14/h3-4,7H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyFKIQRYWOCWANPL-UHFFFAOYSA-N
XLogP1.12
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(N-Propionylaniline)piperidine
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Opaviraline
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N-(4-Piperidinyl)phenylacetamide
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N-(3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 649412
1-Cyclopropanecarbonyl-4-(4-fluorophenyl)piperazine
CID 757898
5-Fluoro-2-(4-methylpiperazin-1-yl)aniline
CID 6485406
1-[4-(4-Aminophenyl)piperazin-1-yl]ethan-1-one
CID 736269
2(1H)-Quinoxalinone, 3,4-dihydro-
CID 185949
N-(4-fluorophenyl)-2-(pyrrolidin-1-yl)acetamide
CID 934518
Quinoxalinone deriv. 6a
CID 5327791
3-(2-Cyclopropylethynyl)-4-(prop-2-en-1-yl)-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one
CID 5327792

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one (CID 63596156) is 4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1c1ccc(F)cc1N.
What is the InChIKey of 4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is FKIQRYWOCWANPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-12(2)11(17)15-5-6-16(12)10-4-3-8(13)7-9(10)14/h3-4,7H,5-6,14H2,1-2H3,(H,15,17).
What are the key properties of 4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one?
4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 237.28 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63596156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).