N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline

C13H12F3N5O4 — CID 2804808

IUPACN-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCn1ccnc1
InChIInChI=1S/C13H12F3N5O4/c14-13(15,16)9-6-10(20(22)23)12(11(7-9)21(24)25)18-2-1-4-19-5-3-17-8-19/h3,5-8,18H,1-2,4H2
InChIKeyUDYXJSRADBLKFS-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.22
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline

N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 2804808) has the molecular formula C13H12F3N5O4 and a molecular weight of 359.26 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID2804808
Molecular FormulaC13H12F3N5O4
Molecular Weight359.26 g/mol
Exact Mass359.08
IUPAC NameN-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCn1ccnc1
InChIInChI=1S/C13H12F3N5O4/c14-13(15,16)9-6-10(20(22)23)12(11(7-9)21(24)25)18-2-1-4-19-5-3-17-8-19/h3,5-8,18H,1-2,4H2
InChIKeyUDYXJSRADBLKFS-UHFFFAOYSA-N
XLogP3.22
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline
CID 103946568
5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 66100623
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 60979923
N-(3-imidazol-1-ylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 79173030
4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate
CID 4738133
N-(3-imidazol-1-ylpropyl)-2-methyl-5-(trifluoromethyl)aniline
CID 66481735
2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
CID 28826187
N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline
CID 60969123
5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline
CID 116737020
2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline
CID 62084776
N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine
CID 112685068

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline (CID 2804808) is N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is UDYXJSRADBLKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O4/c14-13(15,16)9-6-10(20(22)23)12(11(7-9)21(24)25)18-2-1-4-19-5-3-17-8-19/h3,5-8,18H,1-2,4H2.
What are the key properties of N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 359.26 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2804808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).