(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine

C12H16FN3O2 — CID 103594274

IUPAC(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
SMILESCc1cc(N2CCN[C@H](C)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16FN3O2/c1-8-5-11(12(16(17)18)6-10(8)13)15-4-3-14-9(2)7-15/h5-6,9,14H,3-4,7H2,1-2H3/t9-/m1/s1
InChIKeyQQNRASXDVFMAMS-SECBINFHSA-N
MW253.28 g/mol
LogP1.84
Rot. Bonds2

About (3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine

(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine (PubChem CID 103594274) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is (3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
PubChem CID103594274
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
SMILESCc1cc(N2CCN[C@H](C)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16FN3O2/c1-8-5-11(12(16(17)18)6-10(8)13)15-4-3-14-9(2)7-15/h5-6,9,14H,3-4,7H2,1-2H3/t9-/m1/s1
InChIKeyQQNRASXDVFMAMS-SECBINFHSA-N
XLogP1.84
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine?
The IUPAC name of (3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine (CID 103594274) is (3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine.
What is the SMILES notation for (3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine?
The canonical SMILES for (3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine is Cc1cc(N2CCN[C@H](C)C2)c([N+](=O)[O-])cc1F.
What is the InChIKey of (3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine?
The InChIKey is QQNRASXDVFMAMS-SECBINFHSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-8-5-11(12(16(17)18)6-10(8)13)15-4-3-14-9(2)7-15/h5-6,9,14H,3-4,7H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine?
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine has a molecular weight of 253.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine is sourced from PubChem (CID 103594274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).