[2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene

C22H27F2N5O2 — CID 101069122

IUPAC[2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
SMILESCCCCCCN1CCN(c2cc(F)c(/N=N/c3ccc([N+](=O)[O-])cc3)c(F)c2)CC1
InChIInChI=1S/C22H27F2N5O2/c1-2-3-4-5-10-27-11-13-28(14-12-27)19-15-20(23)22(21(24)16-19)26-25-17-6-8-18(9-7-17)29(30)31/h6-9,15-16H,2-5,10-14H2,1H3/b26-25+
InChIKeyKFFRCDPMFNQPSP-OCEACIFDSA-N
MW431.49 g/mol
LogP5.99
Rot. Bonds9

About [2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene

[2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene (PubChem CID 101069122) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is [2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene.

Molecular Properties

Compound Name[2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
PubChem CID101069122
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name[2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
SMILESCCCCCCN1CCN(c2cc(F)c(/N=N/c3ccc([N+](=O)[O-])cc3)c(F)c2)CC1
InChIInChI=1S/C22H27F2N5O2/c1-2-3-4-5-10-27-11-13-28(14-12-27)19-15-20(23)22(21(24)16-19)26-25-17-6-8-18(9-7-17)29(30)31/h6-9,15-16H,2-5,10-14H2,1H3/b26-25+
InChIKeyKFFRCDPMFNQPSP-OCEACIFDSA-N
XLogP5.99
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

[2-fluoro-4-(4-pentylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069125
[3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069106
[2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069119
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid
CID 23171931
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218
N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide
CID 90473394
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 141409024
5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride
CID 24844350
1-(2,4-difluorophenyl)-4-hexylpiperazine
CID 59254947

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene?
The IUPAC name of [2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene (CID 101069122) is [2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene.
What is the SMILES notation for [2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene?
The canonical SMILES for [2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene is CCCCCCN1CCN(c2cc(F)c(/N=N/c3ccc([N+](=O)[O-])cc3)c(F)c2)CC1.
What is the InChIKey of [2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene?
The InChIKey is KFFRCDPMFNQPSP-OCEACIFDSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-2-3-4-5-10-27-11-13-28(14-12-27)19-15-20(23)22(21(24)16-19)26-25-17-6-8-18(9-7-17)29(30)31/h6-9,15-16H,2-5,10-14H2,1H3/b26-25+.
What are the key properties of [2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene?
[2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene has a molecular weight of 431.49 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene is sourced from PubChem (CID 101069122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).