2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline

C13H14F2N4O2 — CID 103946568

IUPAC2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline
SMILESO=[N+]([O-])c1cc(F)c(NCCCCn2ccnc2)c(F)c1
InChIInChI=1S/C13H14F2N4O2/c14-11-7-10(19(20)21)8-12(15)13(11)17-3-1-2-5-18-6-4-16-9-18/h4,6-9,17H,1-3,5H2
InChIKeyCIVAKUMWAOJONV-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.96
Rot. Bonds7

About 2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline

2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline (PubChem CID 103946568) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline.

Molecular Properties

Compound Name2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline
PubChem CID103946568
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline
SMILESO=[N+]([O-])c1cc(F)c(NCCCCn2ccnc2)c(F)c1
InChIInChI=1S/C13H14F2N4O2/c14-11-7-10(19(20)21)8-12(15)13(11)17-3-1-2-5-18-6-4-16-9-18/h4,6-9,17H,1-3,5H2
InChIKeyCIVAKUMWAOJONV-UHFFFAOYSA-N
XLogP2.96
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2804808
5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 66100623
2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
CID 28826187
2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline
CID 133376629
2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide
CID 61325737
2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
CID 103828455
5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline
CID 116737020
4-(4-imidazol-1-ylbutylamino)-1H-pyridazin-6-one
CID 114392088
4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538644
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride
CID 17155577
3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 61494970

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline?
The IUPAC name of 2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline (CID 103946568) is 2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline.
What is the SMILES notation for 2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline?
The canonical SMILES for 2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline is O=[N+]([O-])c1cc(F)c(NCCCCn2ccnc2)c(F)c1.
What is the InChIKey of 2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline?
The InChIKey is CIVAKUMWAOJONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c14-11-7-10(19(20)21)8-12(15)13(11)17-3-1-2-5-18-6-4-16-9-18/h4,6-9,17H,1-3,5H2.
What are the key properties of 2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline?
2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline has a molecular weight of 296.28 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline is sourced from PubChem (CID 103946568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).