4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole

C13H11BrF3N3 — CID 167844309

IUPAC4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole
SMILESC[C@@H]1[C@@H](Cn2cc(-c3ccc(F)c(Br)c3)nn2)C1(F)F
InChIInChI=1S/C13H11BrF3N3/c1-7-9(13(7,16)17)5-20-6-12(18-19-20)8-2-3-11(15)10(14)4-8/h2-4,6-7,9H,5H2,1H3/t7-,9-/m1/s1
InChIKeyVYPHCKZWADSTOO-VXNVDRBHSA-N
MW346.15 g/mol
LogP3.75
Rot. Bonds3

About 4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole

4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole (PubChem CID 167844309) has the molecular formula C13H11BrF3N3 and a molecular weight of 346.15 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole
PubChem CID167844309
Molecular FormulaC13H11BrF3N3
Molecular Weight346.15 g/mol
Exact Mass345.01
IUPAC Name4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole
SMILESC[C@@H]1[C@@H](Cn2cc(-c3ccc(F)c(Br)c3)nn2)C1(F)F
InChIInChI=1S/C13H11BrF3N3/c1-7-9(13(7,16)17)5-20-6-12(18-19-20)8-2-3-11(15)10(14)4-8/h2-4,6-7,9H,5H2,1H3/t7-,9-/m1/s1
InChIKeyVYPHCKZWADSTOO-VXNVDRBHSA-N
XLogP3.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole (CID 167844309) is 4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole is C[C@@H]1[C@@H](Cn2cc(-c3ccc(F)c(Br)c3)nn2)C1(F)F.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole?
The InChIKey is VYPHCKZWADSTOO-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H11BrF3N3/c1-7-9(13(7,16)17)5-20-6-12(18-19-20)8-2-3-11(15)10(14)4-8/h2-4,6-7,9H,5H2,1H3/t7-,9-/m1/s1.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole?
4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole has a molecular weight of 346.15 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole is sourced from PubChem (CID 167844309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).