5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine

C15H11BrF3N5O — CID 130302348

IUPAC5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine
SMILESCC(F)(F)c1cc(-n2cc(COc3ncc(Br)cn3)nn2)ccc1F
InChIInChI=1S/C15H11BrF3N5O/c1-15(18,19)12-4-11(2-3-13(12)17)24-7-10(22-23-24)8-25-14-20-5-9(16)6-21-14/h2-7H,8H2,1H3
InChIKeyVPSZHXPRFZLWNH-UHFFFAOYSA-N
MW414.19 g/mol
LogP3.65
Rot. Bonds5

About 5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine

5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine (PubChem CID 130302348) has the molecular formula C15H11BrF3N5O and a molecular weight of 414.19 g/mol. Its IUPAC name is 5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine
PubChem CID130302348
Molecular FormulaC15H11BrF3N5O
Molecular Weight414.19 g/mol
Exact Mass413.01
IUPAC Name5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine
SMILESCC(F)(F)c1cc(-n2cc(COc3ncc(Br)cn3)nn2)ccc1F
InChIInChI=1S/C15H11BrF3N5O/c1-15(18,19)12-4-11(2-3-13(12)17)24-7-10(22-23-24)8-25-14-20-5-9(16)6-21-14/h2-7H,8H2,1H3
InChIKeyVPSZHXPRFZLWNH-UHFFFAOYSA-N
XLogP3.65
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.19
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine?
The IUPAC name of 5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine (CID 130302348) is 5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine.
What is the SMILES notation for 5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine?
The canonical SMILES for 5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine is CC(F)(F)c1cc(-n2cc(COc3ncc(Br)cn3)nn2)ccc1F.
What is the InChIKey of 5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine?
The InChIKey is VPSZHXPRFZLWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3N5O/c1-15(18,19)12-4-11(2-3-13(12)17)24-7-10(22-23-24)8-25-14-20-5-9(16)6-21-14/h2-7H,8H2,1H3.
What are the key properties of 5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine?
5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine has a molecular weight of 414.19 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine is sourced from PubChem (CID 130302348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).