3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol

C17H17BrF3N7O2 — CID 22622537

IUPAC3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCCN(Cc1cc(Br)ccc1OCC(O)C(F)(F)F)c1ccc(-c2nn[nH]n2)nn1
InChIInChI=1S/C17H17BrF3N7O2/c1-2-28(15-6-4-12(22-23-15)16-24-26-27-25-16)8-10-7-11(18)3-5-13(10)30-9-14(29)17(19,20)21/h3-7,14,29H,2,8-9H2,1H3,(H,24,25,26,27)
InChIKeyRISWCMASCVOIFT-UHFFFAOYSA-N
MW488.27 g/mol
LogP2.75
Rot. Bonds8

About 3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol

3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 22622537) has the molecular formula C17H17BrF3N7O2 and a molecular weight of 488.27 g/mol. Its IUPAC name is 3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID22622537
Molecular FormulaC17H17BrF3N7O2
Molecular Weight488.27 g/mol
Exact Mass487.06
IUPAC Name3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCCN(Cc1cc(Br)ccc1OCC(O)C(F)(F)F)c1ccc(-c2nn[nH]n2)nn1
InChIInChI=1S/C17H17BrF3N7O2/c1-2-28(15-6-4-12(22-23-15)16-24-26-27-25-16)8-10-7-11(18)3-5-13(10)30-9-14(29)17(19,20)21/h3-7,14,29H,2,8-9H2,1H3,(H,24,25,26,27)
InChIKeyRISWCMASCVOIFT-UHFFFAOYSA-N
XLogP2.75
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol (CID 22622537) is 3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol is CCN(Cc1cc(Br)ccc1OCC(O)C(F)(F)F)c1ccc(-c2nn[nH]n2)nn1.
What is the InChIKey of 3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is RISWCMASCVOIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N7O2/c1-2-28(15-6-4-12(22-23-15)16-24-26-27-25-16)8-10-7-11(18)3-5-13(10)30-9-14(29)17(19,20)21/h3-7,14,29H,2,8-9H2,1H3,(H,24,25,26,27).
What are the key properties of 3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 488.27 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[[ethyl-[6-(2H-tetrazol-5-yl)pyridazin-3-yl]amino]methyl]phenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 22622537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).