4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine

C13H16F3N5 — CID 106747604

IUPAC4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine
SMILESNc1cnc(C(F)(F)F)cc1NCCCCn1ccnc1
InChIInChI=1S/C13H16F3N5/c14-13(15,16)12-7-11(10(17)8-20-12)19-3-1-2-5-21-6-4-18-9-21/h4,6-9H,1-3,5,17H2,(H,19,20)
InChIKeyKJEKLBQDZMBKGP-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.77
Rot. Bonds6

About 4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine

4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine (PubChem CID 106747604) has the molecular formula C13H16F3N5 and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine.

Molecular Properties

Compound Name4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine
PubChem CID106747604
Molecular FormulaC13H16F3N5
Molecular Weight299.30 g/mol
Exact Mass299.14
IUPAC Name4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine
SMILESNc1cnc(C(F)(F)F)cc1NCCCCn1ccnc1
InChIInChI=1S/C13H16F3N5/c14-13(15,16)12-7-11(10(17)8-20-12)19-3-1-2-5-21-6-4-18-9-21/h4,6-9H,1-3,5,17H2,(H,19,20)
InChIKeyKJEKLBQDZMBKGP-UHFFFAOYSA-N
XLogP2.77
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-pyrazol-1-ylpropyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106748029
N-(4-imidazol-1-ylbutyl)-2-(trifluoromethyl)aniline
CID 62313288
4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 28994097
4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid
CID 82784816
2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline
CID 115511634
N-(3-imidazol-1-ylpropyl)-2-methyl-5-(trifluoromethyl)aniline
CID 66481735
5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine
CID 80819497
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
N-(3-imidazol-1-ylpropyl)pyrimidin-5-amine
CID 82539235
4-N-(2,2,3,3-tetrafluoropropyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106290011
4-N-(2-cyclopentylethyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747365
5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine
CID 80739747

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine?
The IUPAC name of 4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine (CID 106747604) is 4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine.
What is the SMILES notation for 4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine?
The canonical SMILES for 4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine is Nc1cnc(C(F)(F)F)cc1NCCCCn1ccnc1.
What is the InChIKey of 4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine?
The InChIKey is KJEKLBQDZMBKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5/c14-13(15,16)12-7-11(10(17)8-20-12)19-3-1-2-5-21-6-4-18-9-21/h4,6-9H,1-3,5,17H2,(H,19,20).
What are the key properties of 4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine?
4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine has a molecular weight of 299.30 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine is sourced from PubChem (CID 106747604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).