1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one

C15H20FN3O3 — CID 7414444

IUPAC1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(C)c([N+](=O)[O-])cc2F)C[C@H]1C
InChIInChI=1S/C15H20FN3O3/c1-4-15(20)18-6-5-17(9-11(18)3)14-7-10(2)13(19(21)22)8-12(14)16/h7-8,11H,4-6,9H2,1-3H3/t11-/m1/s1
InChIKeyYWUHOVHKRGGTBQ-LLVKDONJSA-N
MW309.34 g/mol
LogP2.49
Rot. Bonds3

About 1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one

1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 7414444) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one
PubChem CID7414444
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(C)c([N+](=O)[O-])cc2F)C[C@H]1C
InChIInChI=1S/C15H20FN3O3/c1-4-15(20)18-6-5-17(9-11(18)3)14-7-10(2)13(19(21)22)8-12(14)16/h7-8,11H,4-6,9H2,1-3H3/t11-/m1/s1
InChIKeyYWUHOVHKRGGTBQ-LLVKDONJSA-N
XLogP2.49
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone
CID 7462498
1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
CID 2947734
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone
CID 5294976
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 2963002
1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 7428699
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2868038
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 7325020
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 545025
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 103594229
1-[4-(4-acetyl-2-fluorophenyl)-2-methylpiperazin-1-yl]butan-1-one
CID 6486925
[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7283234

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one (CID 7414444) is 1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2cc(C)c([N+](=O)[O-])cc2F)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is YWUHOVHKRGGTBQ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20FN3O3/c1-4-15(20)18-6-5-17(9-11(18)3)14-7-10(2)13(19(21)22)8-12(14)16/h7-8,11H,4-6,9H2,1-3H3/t11-/m1/s1.
What are the key properties of 1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one?
1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 309.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 7414444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).