1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine

C21H19FN4O3 — CID 151198371

IUPAC1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine
SMILESO=[N+]([O-])c1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)cc2)c(F)c1
InChIInChI=1S/C21H19FN4O3/c22-19-13-17(26(27)28)5-6-21(19)29-20-7-8-24-14-18(20)15-1-3-16(4-2-15)25-11-9-23-10-12-25/h1-8,13-14,23H,9-12H2
InChIKeyNHUIQRUKDAYOQX-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.00
Rot. Bonds5

About 1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine

1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine (PubChem CID 151198371) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine.

Molecular Properties

Compound Name1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine
PubChem CID151198371
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine
SMILESO=[N+]([O-])c1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)cc2)c(F)c1
InChIInChI=1S/C21H19FN4O3/c22-19-13-17(26(27)28)5-6-21(19)29-20-7-8-24-14-18(20)15-1-3-16(4-2-15)25-11-9-23-10-12-25/h1-8,13-14,23H,9-12H2
InChIKeyNHUIQRUKDAYOQX-UHFFFAOYSA-N
XLogP4.00
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline
CID 157133400
4-(2-fluoro-4-nitrophenoxy)-3-iodopyridine
CID 59852937
3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 66917538
4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazolo[3,4-b]pyridine
CID 68515325
5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole
CID 58042274
1-(3-nitrophenyl)piperazine
CID 2760216
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
4-fluoro-3-(2-methyl-4-nitrophenyl)pyridine
CID 66714730
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
2-[3-fluoro-4-(3-nitrophenoxy)phenyl]-4,5-dihydro-1H-imidazole
CID 82252404
6-chloro-4-(2-fluoro-4-nitrophenoxy)-1,7-naphthyridine
CID 156871736

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine?
The IUPAC name of 1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine (CID 151198371) is 1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine.
What is the SMILES notation for 1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine?
The canonical SMILES for 1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine is O=[N+]([O-])c1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)cc2)c(F)c1.
What is the InChIKey of 1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine?
The InChIKey is NHUIQRUKDAYOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c22-19-13-17(26(27)28)5-6-21(19)29-20-7-8-24-14-18(20)15-1-3-16(4-2-15)25-11-9-23-10-12-25/h1-8,13-14,23H,9-12H2.
What are the key properties of 1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine?
1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine has a molecular weight of 394.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine is sourced from PubChem (CID 151198371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).