5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline

C18H21FN4O2 — CID 57087353

IUPAC5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N2CCN(Cc3ccccc3F)CC2)cc1N
InChIInChI=1S/C18H21FN4O2/c1-13-10-18(23(24)25)17(11-16(13)20)22-8-6-21(7-9-22)12-14-4-2-3-5-15(14)19/h2-5,10-11H,6-9,12,20H2,1H3
InChIKeyJUVFHHZMMWQUMX-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.95
Rot. Bonds4

About 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline

5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline (PubChem CID 57087353) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
PubChem CID57087353
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N2CCN(Cc3ccccc3F)CC2)cc1N
InChIInChI=1S/C18H21FN4O2/c1-13-10-18(23(24)25)17(11-16(13)20)22-8-6-21(7-9-22)12-14-4-2-3-5-15(14)19/h2-5,10-11H,6-9,12,20H2,1H3
InChIKeyJUVFHHZMMWQUMX-UHFFFAOYSA-N
XLogP2.95
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
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

5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
CID 57029310
5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride
CID 70086691
2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride
CID 70088079
5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
CID 57247974
5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
CID 56979941
1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 9109597
2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline
CID 2952482
2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 103591253
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 783305
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol
CID 2845238
1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 87012524
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline?
The IUPAC name of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline (CID 57087353) is 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline?
The canonical SMILES for 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(N2CCN(Cc3ccccc3F)CC2)cc1N.
What is the InChIKey of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline?
The InChIKey is JUVFHHZMMWQUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-13-10-18(23(24)25)17(11-16(13)20)22-8-6-21(7-9-22)12-14-4-2-3-5-15(14)19/h2-5,10-11H,6-9,12,20H2,1H3.
What are the key properties of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline?
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline has a molecular weight of 344.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 57087353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).