4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine

C13H15F3N4 — CID 28994097

IUPAC4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NCCCn2ccnc2)cc1C(F)(F)F
InChIInChI=1S/C13H15F3N4/c14-13(15,16)11-8-10(2-3-12(11)17)19-4-1-6-20-7-5-18-9-20/h2-3,5,7-9,19H,1,4,6,17H2
InChIKeyBYLVOTRDOIRAEI-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.99
Rot. Bonds5

About 4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine

4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 28994097) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID28994097
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NCCCn2ccnc2)cc1C(F)(F)F
InChIInChI=1S/C13H15F3N4/c14-13(15,16)11-8-10(2-3-12(11)17)19-4-1-6-20-7-5-18-9-20/h2-3,5,7-9,19H,1,4,6,17H2
InChIKeyBYLVOTRDOIRAEI-UHFFFAOYSA-N
XLogP2.99
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709977
N-(4-imidazol-1-ylbutyl)-2-(trifluoromethyl)aniline
CID 62313288
4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid
CID 82784816
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1H-inden-5-amine
CID 54961387
N-(3-imidazol-1-ylpropyl)-2-methyl-5-(trifluoromethyl)aniline
CID 66481735
4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747604
2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
CID 28826187
N-(3-imidazol-1-ylpropyl)pyrimidin-5-amine
CID 82539235
1-N-(3-imidazol-1-ylpropyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115378188
4-(3-imidazol-1-ylpropylamino)pyridine-2-carbonitrile
CID 62924993
1-N-(3-imidazol-1-ylpropyl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82539232
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 28994097) is 4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine is Nc1ccc(NCCCn2ccnc2)cc1C(F)(F)F.
What is the InChIKey of 4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is BYLVOTRDOIRAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c14-13(15,16)11-8-10(2-3-12(11)17)19-4-1-6-20-7-5-18-9-20/h2-3,5,7-9,19H,1,4,6,17H2.
What are the key properties of 4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 284.29 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 28994097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).