(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine

C11H14FN3O2 — CID 104976022

IUPAC(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
SMILESC[C@@H]1CN(c2cccc(F)c2[N+](=O)[O-])CCN1
InChIInChI=1S/C11H14FN3O2/c1-8-7-14(6-5-13-8)10-4-2-3-9(12)11(10)15(16)17/h2-4,8,13H,5-7H2,1H3/t8-/m1/s1
InChIKeyAFVXJROFAWQVTB-MRVPVSSYSA-N
MW239.25 g/mol
LogP1.53
Rot. Bonds2

About (3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine

(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine (PubChem CID 104976022) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is (3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
PubChem CID104976022
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
SMILESC[C@@H]1CN(c2cccc(F)c2[N+](=O)[O-])CCN1
InChIInChI=1S/C11H14FN3O2/c1-8-7-14(6-5-13-8)10-4-2-3-9(12)11(10)15(16)17/h2-4,8,13H,5-7H2,1H3/t8-/m1/s1
InChIKeyAFVXJROFAWQVTB-MRVPVSSYSA-N
XLogP1.53
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.53
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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Related Compounds

1-(3-fluoro-2-nitrophenyl)piperazine
CID 53255788
(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976212
1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline
CID 158504701
4-(3-fluoro-2-nitrophenyl)-2-methylmorpholine
CID 61396882
(3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine
CID 104976168
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane
CID 55141737
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine
CID 104977460
1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
CID 66086754
[1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 114961683

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine?
The IUPAC name of (3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine (CID 104976022) is (3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine.
What is the SMILES notation for (3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine?
The canonical SMILES for (3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine is C[C@@H]1CN(c2cccc(F)c2[N+](=O)[O-])CCN1.
What is the InChIKey of (3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine?
The InChIKey is AFVXJROFAWQVTB-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14FN3O2/c1-8-7-14(6-5-13-8)10-4-2-3-9(12)11(10)15(16)17/h2-4,8,13H,5-7H2,1H3/t8-/m1/s1.
What are the key properties of (3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine?
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine has a molecular weight of 239.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine is sourced from PubChem (CID 104976022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).