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

C17H18FN3O3 — CID 783305

IUPAC2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C17H18FN3O3/c18-15-3-1-2-4-16(15)20-9-7-19(8-10-20)12-13-11-14(21(23)24)5-6-17(13)22/h1-6,11,22H,7-10,12H2
InChIKeyGTQDSMATJQPZKP-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.76
Rot. Bonds4

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

2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol (PubChem CID 783305) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
PubChem CID783305
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C17H18FN3O3/c18-15-3-1-2-4-16(15)20-9-7-19(8-10-20)12-13-11-14(21(23)24)5-6-17(13)22/h1-6,11,22H,7-10,12H2
InChIKeyGTQDSMATJQPZKP-UHFFFAOYSA-N
XLogP2.76
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 782645
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol
CID 2845238
1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine
CID 1317592
methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate
CID 155737281
2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673497
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(2-methyl-4-nitrophenyl)oxamide
CID 42390086
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide
CID 42390084
dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate
CID 139159274
2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673436

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol?
The IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol (CID 783305) is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CN2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol?
The InChIKey is GTQDSMATJQPZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-15-3-1-2-4-16(15)20-9-7-19(8-10-20)12-13-11-14(21(23)24)5-6-17(13)22/h1-6,11,22H,7-10,12H2.
What are the key properties of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol?
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol has a molecular weight of 331.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol is sourced from PubChem (CID 783305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).