[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine

C18H21FN4O2 — CID 59036764

IUPAC[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine
SMILESNCc1ccc(CN2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21FN4O2/c19-16-3-5-17(6-4-16)22-9-7-21(8-10-22)13-15-2-1-14(12-20)11-18(15)23(24)25/h1-6,11H,7-10,12-13,20H2
InChIKeyCYADBEQFASPERZ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.51
Rot. Bonds5

About [4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine

[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine (PubChem CID 59036764) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is [4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine.

Molecular Properties

Compound Name[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine
PubChem CID59036764
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine
SMILESNCc1ccc(CN2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21FN4O2/c19-16-3-5-17(6-4-16)22-9-7-21(8-10-22)13-15-2-1-14(12-20)11-18(15)23(24)25/h1-6,11H,7-10,12-13,20H2
InChIKeyCYADBEQFASPERZ-UHFFFAOYSA-N
XLogP2.51
TPSA75.64 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 ≤ 52.51
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 [4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine?
The IUPAC name of [4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine (CID 59036764) is [4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine.
What is the SMILES notation for [4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine?
The canonical SMILES for [4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine is NCc1ccc(CN2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine?
The InChIKey is CYADBEQFASPERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-16-3-5-17(6-4-16)22-9-7-21(8-10-22)13-15-2-1-14(12-20)11-18(15)23(24)25/h1-6,11H,7-10,12-13,20H2.
What are the key properties of [4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine?
[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine has a molecular weight of 344.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine is sourced from PubChem (CID 59036764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).