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

C17H18FN3O3 — CID 2845238

IUPAC4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol
SMILESO=[N+]([O-])c1cc(CN2CCN(c3ccccc3F)CC2)ccc1O
InChIInChI=1S/C17H18FN3O3/c18-14-3-1-2-4-15(14)20-9-7-19(8-10-20)12-13-5-6-17(22)16(11-13)21(23)24/h1-6,11,22H,7-10,12H2
InChIKeyHSEUUTOEHRHZIB-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.76
Rot. Bonds4

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

4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol (PubChem CID 2845238) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol
PubChem CID2845238
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol
SMILESO=[N+]([O-])c1cc(CN2CCN(c3ccccc3F)CC2)ccc1O
InChIInChI=1S/C17H18FN3O3/c18-14-3-1-2-4-15(14)20-9-7-19(8-10-20)12-13-5-6-17(22)16(11-13)21(23)24/h1-6,11,22H,7-10,12H2
InChIKeyHSEUUTOEHRHZIB-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 87012524
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 783305
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine
CID 1317592
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile
CID 94722706
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid
CID 174394059
ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate
CID 6456240
N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide
CID 11002720
tert-butyl 2-[4-[(4-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetate
CID 126497740
1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride
CID 162329357

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol?
The IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol (CID 2845238) is 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol?
The canonical SMILES for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol is O=[N+]([O-])c1cc(CN2CCN(c3ccccc3F)CC2)ccc1O.
What is the InChIKey of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol?
The InChIKey is HSEUUTOEHRHZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-14-3-1-2-4-15(14)20-9-7-19(8-10-20)12-13-5-6-17(22)16(11-13)21(23)24/h1-6,11,22H,7-10,12H2.
What are the key properties of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol?
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-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 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol is sourced from PubChem (CID 2845238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).