1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine

C14H13F3N6 — CID 118870107

IUPAC1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine
SMILESCC(F)(F)c1cc(-n2cc(Cn3ccnc3N)nn2)ccc1F
InChIInChI=1S/C14H13F3N6/c1-14(16,17)11-6-10(2-3-12(11)15)23-8-9(20-21-23)7-22-5-4-19-13(22)18/h2-6,8H,7H2,1H3,(H2,18,19)
InChIKeyWKSZMTYLSCHZID-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.35
Rot. Bonds4

About 1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine

1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine (PubChem CID 118870107) has the molecular formula C14H13F3N6 and a molecular weight of 322.29 g/mol. Its IUPAC name is 1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine.

Molecular Properties

Compound Name1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine
PubChem CID118870107
Molecular FormulaC14H13F3N6
Molecular Weight322.29 g/mol
Exact Mass322.12
IUPAC Name1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine
SMILESCC(F)(F)c1cc(-n2cc(Cn3ccnc3N)nn2)ccc1F
InChIInChI=1S/C14H13F3N6/c1-14(16,17)11-6-10(2-3-12(11)15)23-8-9(20-21-23)7-22-5-4-19-13(22)18/h2-6,8H,7H2,1H3,(H2,18,19)
InChIKeyWKSZMTYLSCHZID-UHFFFAOYSA-N
XLogP2.35
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline
CID 12002825
N-(4H-1,2,4-triazol-4-yl)-N-({1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl}methylene)amine
CID 6859150
4-methyl-2-(4-phenyl-1H-1,2,3-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 1487790
4,6-di(1H-imidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 1266909
N,N-diethyl-3-[4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]propan-1-amine
CID 10043599
4-[5-(4-Fluorophenyl)-3-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]pyridine
CID 10066478
3-(5-Imidazol-1-ylmethyl-pyridin-2-yl)-phenylamine
CID 44456104
2-(3,4-Difluoro-phenyl)-5-imidazol-1-ylmethyl-pyridine
CID 44456189
2-(4-Fluoro-phenyl)-5-imidazol-1-ylmethyl-pyridine
CID 44456223
2-(2-Fluoro-phenyl)-5-imidazol-1-ylmethyl-pyridine
CID 57329788
N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 66857904
2-(3-Fluoro-phenyl)-5-imidazol-1-ylmethyl-pyridine
CID 67510431

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine?
The IUPAC name of 1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine (CID 118870107) is 1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine.
What is the SMILES notation for 1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine?
The canonical SMILES for 1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine is CC(F)(F)c1cc(-n2cc(Cn3ccnc3N)nn2)ccc1F.
What is the InChIKey of 1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine?
The InChIKey is WKSZMTYLSCHZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6/c1-14(16,17)11-6-10(2-3-12(11)15)23-8-9(20-21-23)7-22-5-4-19-13(22)18/h2-6,8H,7H2,1H3,(H2,18,19).
What are the key properties of 1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine?
1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine has a molecular weight of 322.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-amine is sourced from PubChem (CID 118870107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).