(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

C12H14F3N3O2 — CID 7225561

IUPAC(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H14F3N3O2/c1-8-7-17(5-4-16-8)10-3-2-9(12(13,14)15)6-11(10)18(19)20/h2-3,6,8,16H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyXPYGLMJMRRVFAU-MRVPVSSYSA-N
MW289.26 g/mol
LogP2.41
Rot. Bonds2

About (3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 7225561) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is (3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID7225561
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H14F3N3O2/c1-8-7-17(5-4-16-8)10-3-2-9(12(13,14)15)6-11(10)18(19)20/h2-3,6,8,16H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyXPYGLMJMRRVFAU-MRVPVSSYSA-N
XLogP2.41
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.41
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

4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 66477775
5-[2-nitro-4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60915492
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine
CID 158564580
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of (3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 7225561) is (3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for (3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for (3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is C[C@@H]1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1.
What is the InChIKey of (3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is XPYGLMJMRRVFAU-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-8-7-17(5-4-16-8)10-3-2-9(12(13,14)15)6-11(10)18(19)20/h2-3,6,8,16H,4-5,7H2,1H3/t8-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 289.26 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 7225561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).