[2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene

C23H29F2N5O2 — CID 101069119

IUPAC[2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
SMILESCCCCCCCN1CCN(c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)c(F)c2F)CC1
InChIInChI=1S/C23H29F2N5O2/c1-2-3-4-5-6-13-28-14-16-29(17-15-28)21-12-11-20(22(24)23(21)25)27-26-18-7-9-19(10-8-18)30(31)32/h7-12H,2-6,13-17H2,1H3/b27-26+
InChIKeyCPIMSRCYLYKPJE-CYYJNZCTSA-N
MW445.51 g/mol
LogP6.38
Rot. Bonds10

About [2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene

[2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene (PubChem CID 101069119) has the molecular formula C23H29F2N5O2 and a molecular weight of 445.51 g/mol. Its IUPAC name is [2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene.

Molecular Properties

Compound Name[2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
PubChem CID101069119
Molecular FormulaC23H29F2N5O2
Molecular Weight445.51 g/mol
Exact Mass445.23
IUPAC Name[2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
SMILESCCCCCCCN1CCN(c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)c(F)c2F)CC1
InChIInChI=1S/C23H29F2N5O2/c1-2-3-4-5-6-13-28-14-16-29(17-15-28)21-12-11-20(22(24)23(21)25)27-26-18-7-9-19(10-8-18)30(31)32/h7-12H,2-6,13-17H2,1H3/b27-26+
InChIKeyCPIMSRCYLYKPJE-CYYJNZCTSA-N
XLogP6.38
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 56.38
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

[3-methyl-4-(4-octylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069106
[2-fluoro-4-(4-pentylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069125
[2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069122
1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine
CID 155675755
1-(2,4-difluorophenyl)-4-hexylpiperazine
CID 59254947
4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline
CID 165365332
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
CID 134880152
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
CID 2948360
tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid
CID 174174377
3-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 47091000
N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide
CID 90473394

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene?
The IUPAC name of [2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene (CID 101069119) is [2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene.
What is the SMILES notation for [2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene?
The canonical SMILES for [2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene is CCCCCCCN1CCN(c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)c(F)c2F)CC1.
What is the InChIKey of [2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene?
The InChIKey is CPIMSRCYLYKPJE-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H29F2N5O2/c1-2-3-4-5-6-13-28-14-16-29(17-15-28)21-12-11-20(22(24)23(21)25)27-26-18-7-9-19(10-8-18)30(31)32/h7-12H,2-6,13-17H2,1H3/b27-26+.
What are the key properties of [2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene?
[2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene has a molecular weight of 445.51 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene is sourced from PubChem (CID 101069119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).