3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C19H18BrF2N3O2 — CID 134399550

IUPAC3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(Oc1ccc(Br)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H18BrF2N3O2/c1-18(2,27-15-6-3-13(20)4-7-15)19(26,10-25-12-23-11-24-25)16-8-5-14(21)9-17(16)22/h3-9,11-12,26H,10H2,1-2H3
InChIKeySCNPUAOIOSJBBO-UHFFFAOYSA-N
MW438.27 g/mol
LogP4.06
Rot. Bonds6

About 3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol

3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 134399550) has the molecular formula C19H18BrF2N3O2 and a molecular weight of 438.27 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID134399550
Molecular FormulaC19H18BrF2N3O2
Molecular Weight438.27 g/mol
Exact Mass437.06
IUPAC Name3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(Oc1ccc(Br)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H18BrF2N3O2/c1-18(2,27-15-6-3-13(20)4-7-15)19(26,10-25-12-23-11-24-25)16-8-5-14(21)9-17(16)22/h3-9,11-12,26H,10H2,1-2H3
InChIKeySCNPUAOIOSJBBO-UHFFFAOYSA-N
XLogP4.06
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 134399550) is 3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(Oc1ccc(Br)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is SCNPUAOIOSJBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF2N3O2/c1-18(2,27-15-6-3-13(20)4-7-15)19(26,10-25-12-23-11-24-25)16-8-5-14(21)9-17(16)22/h3-9,11-12,26H,10H2,1-2H3.
What are the key properties of 3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 438.27 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 134399550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).