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

C18H21FN4O2 — CID 11667340

IUPACN-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C18H21FN4O2/c1-21-8-10-22(11-9-21)16-6-7-18(23(24)25)17(12-16)20-13-14-2-4-15(19)5-3-14/h2-7,12,20H,8-11,13H2,1H3
InChIKeyHLSPGBDTBCMRFQ-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.10
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline (PubChem CID 11667340) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
PubChem CID11667340
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC NameN-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C18H21FN4O2/c1-21-8-10-22(11-9-21)16-6-7-18(23(24)25)17(12-16)20-13-14-2-4-15(19)5-3-14/h2-7,12,20H,8-11,13H2,1H3
InChIKeyHLSPGBDTBCMRFQ-UHFFFAOYSA-N
XLogP3.10
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline (CID 11667340) is N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline is CN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(F)cc3)c2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is HLSPGBDTBCMRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-21-8-10-22(11-9-21)16-6-7-18(23(24)25)17(12-16)20-13-14-2-4-15(19)5-3-14/h2-7,12,20H,8-11,13H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 344.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 11667340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).