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

C12H16FN3O2 — CID 104975768

IUPAC(3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine
SMILESC[C@@H]1CN(Cc2cc(F)ccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H16FN3O2/c1-9-7-15(5-4-14-9)8-10-6-11(13)2-3-12(10)16(17)18/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-/m1/s1
InChIKeyRHUDMEGMQWJNBA-SECBINFHSA-N
MW253.28 g/mol
LogP1.53
Rot. Bonds3

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

(3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine (PubChem CID 104975768) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is (3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine
PubChem CID104975768
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name(3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine
SMILESC[C@@H]1CN(Cc2cc(F)ccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H16FN3O2/c1-9-7-15(5-4-14-9)8-10-6-11(13)2-3-12(10)16(17)18/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-/m1/s1
InChIKeyRHUDMEGMQWJNBA-SECBINFHSA-N
XLogP1.53
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
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

(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
CID 103947576
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120840154
3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine
CID 166643113
2-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 115648409
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427969
[1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909297
1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazine
CID 83811097
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906828
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate
CID 60981571

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine?
The IUPAC name of (3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine (CID 104975768) is (3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine?
The canonical SMILES for (3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine is C[C@@H]1CN(Cc2cc(F)ccc2[N+](=O)[O-])CCN1.
What is the InChIKey of (3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine?
The InChIKey is RHUDMEGMQWJNBA-SECBINFHSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-9-7-15(5-4-14-9)8-10-6-11(13)2-3-12(10)16(17)18/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine?
(3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine has a molecular weight of 253.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 104975768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).