1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone

C19H20FN3O3 — CID 7428699

IUPAC1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])cc2F)CCN1C(=O)Cc1ccccc1
InChIInChI=1S/C19H20FN3O3/c1-14-13-21(18-8-7-16(23(25)26)12-17(18)20)9-10-22(14)19(24)11-15-5-3-2-4-6-15/h2-8,12,14H,9-11,13H2,1H3/t14-/m1/s1
InChIKeyAVFOZKCEABETNK-CQSZACIVSA-N
MW357.38 g/mol
LogP3.01
Rot. Bonds4

About 1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone

1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone (PubChem CID 7428699) has the molecular formula C19H20FN3O3 and a molecular weight of 357.38 g/mol. Its IUPAC name is 1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
PubChem CID7428699
Molecular FormulaC19H20FN3O3
Molecular Weight357.38 g/mol
Exact Mass357.15
IUPAC Name1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])cc2F)CCN1C(=O)Cc1ccccc1
InChIInChI=1S/C19H20FN3O3/c1-14-13-21(18-8-7-16(23(25)26)12-17(18)20)9-10-22(14)19(24)11-15-5-3-2-4-6-15/h2-8,12,14H,9-11,13H2,1H3/t14-/m1/s1
InChIKeyAVFOZKCEABETNK-CQSZACIVSA-N
XLogP3.01
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.01
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

[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 7289674
1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228417
1-[4-(5-chloro-2-cyclobutylphenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 143233119
1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 7414444
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide
CID 133332510
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
CID 2948360
methyl 4-(2-fluoro-4-nitrophenyl)morpholine-2-carboxylate
CID 78926230
[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate
CID 91380231

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone (CID 7428699) is 1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone is C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2F)CCN1C(=O)Cc1ccccc1.
What is the InChIKey of 1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone?
The InChIKey is AVFOZKCEABETNK-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-14-13-21(18-8-7-16(23(25)26)12-17(18)20)9-10-22(14)19(24)11-15-5-3-2-4-6-15/h2-8,12,14H,9-11,13H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone?
1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone has a molecular weight of 357.38 g/mol, XLogP of 3.01, 4 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-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 7428699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).