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

C16H16F3N5O — CID 118870134

IUPAC2-[1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-yl]ethanol
SMILESCC(F)(F)c1cc(-n2cc(Cn3ccnc3CCO)nn2)ccc1F
InChIInChI=1S/C16H16F3N5O/c1-16(18,19)13-8-12(2-3-14(13)17)24-10-11(21-22-24)9-23-6-5-20-15(23)4-7-25/h2-3,5-6,8,10,25H,4,7,9H2,1H3
InChIKeyQULVTNJBHGMPJK-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.30
Rot. Bonds6

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

2-[1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-yl]ethanol (PubChem CID 118870134) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-[1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-yl]ethanol
PubChem CID118870134
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name2-[1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-yl]ethanol
SMILESCC(F)(F)c1cc(-n2cc(Cn3ccnc3CCO)nn2)ccc1F
InChIInChI=1S/C16H16F3N5O/c1-16(18,19)13-8-12(2-3-14(13)17)24-10-11(21-22-24)9-23-6-5-20-15(23)4-7-25/h2-3,5-6,8,10,25H,4,7,9H2,1H3
InChIKeyQULVTNJBHGMPJK-UHFFFAOYSA-N
XLogP2.30
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-yl]ethanol?
The IUPAC name of 2-[1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-yl]ethanol (CID 118870134) is 2-[1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-yl]ethanol.
What is the SMILES notation for 2-[1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-yl]ethanol?
The canonical SMILES for 2-[1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-yl]ethanol is CC(F)(F)c1cc(-n2cc(Cn3ccnc3CCO)nn2)ccc1F.
What is the InChIKey of 2-[1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-yl]ethanol?
The InChIKey is QULVTNJBHGMPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-16(18,19)13-8-12(2-3-14(13)17)24-10-11(21-22-24)9-23-6-5-20-15(23)4-7-25/h2-3,5-6,8,10,25H,4,7,9H2,1H3.
What are the key properties of 2-[1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-yl]ethanol?
2-[1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-yl]ethanol has a molecular weight of 351.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 118870134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).