1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline

C17H21FN4O2 — CID 158504701

IUPAC1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline
SMILESCC1CN(c2ccccc2N)CCN1.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C11H17N3.C6H4FNO2/c1-9-8-14(7-6-13-9)11-5-3-2-4-10(11)12;7-5-3-1-2-4-6(5)8(9)10/h2-5,9,13H,6-8,12H2,1H3;1-4H
InChIKeyHKIDYKURCPHTSG-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.80
Rot. Bonds2

About 1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline

1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline (PubChem CID 158504701) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline
PubChem CID158504701
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline
SMILESCC1CN(c2ccccc2N)CCN1.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C11H17N3.C6H4FNO2/c1-9-8-14(7-6-13-9)11-5-3-2-4-10(11)12;7-5-3-1-2-4-6(5)8(9)10/h2-5,9,13H,6-8,12H2,1H3;1-4H
InChIKeyHKIDYKURCPHTSG-UHFFFAOYSA-N
XLogP2.80
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
CID 66086754
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine
CID 104977460
(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 7225561
4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline
CID 104976042
(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine
CID 7059973
3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
CID 104977558
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline?
The IUPAC name of 1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline (CID 158504701) is 1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline?
The canonical SMILES for 1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline is CC1CN(c2ccccc2N)CCN1.O=[N+]([O-])c1ccccc1F.
What is the InChIKey of 1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline?
The InChIKey is HKIDYKURCPHTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3.C6H4FNO2/c1-9-8-14(7-6-13-9)11-5-3-2-4-10(11)12;7-5-3-1-2-4-6(5)8(9)10/h2-5,9,13H,6-8,12H2,1H3;1-4H.
What are the key properties of 1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline?
1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline has a molecular weight of 332.38 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 158504701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).