6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine

C11H8BrF3N2O — CID 25129833

IUPAC6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine
SMILESCC(Oc1nncc2cc(Br)ccc12)C(F)(F)F
InChIInChI=1S/C11H8BrF3N2O/c1-6(11(13,14)15)18-10-9-3-2-8(12)4-7(9)5-16-17-10/h2-6H,1H3
InChIKeyPEKVCZKHFRZWNV-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.72
Rot. Bonds2

About 6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine

6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine (PubChem CID 25129833) has the molecular formula C11H8BrF3N2O and a molecular weight of 321.10 g/mol. Its IUPAC name is 6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine.

Molecular Properties

Compound Name6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine
PubChem CID25129833
Molecular FormulaC11H8BrF3N2O
Molecular Weight321.10 g/mol
Exact Mass319.98
IUPAC Name6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine
SMILESCC(Oc1nncc2cc(Br)ccc12)C(F)(F)F
InChIInChI=1S/C11H8BrF3N2O/c1-6(11(13,14)15)18-10-9-3-2-8(12)4-7(9)5-16-17-10/h2-6H,1H3
InChIKeyPEKVCZKHFRZWNV-UHFFFAOYSA-N
XLogP3.72
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine?
The IUPAC name of 6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine (CID 25129833) is 6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine.
What is the SMILES notation for 6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine?
The canonical SMILES for 6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine is CC(Oc1nncc2cc(Br)ccc12)C(F)(F)F.
What is the InChIKey of 6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine?
The InChIKey is PEKVCZKHFRZWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O/c1-6(11(13,14)15)18-10-9-3-2-8(12)4-7(9)5-16-17-10/h2-6H,1H3.
What are the key properties of 6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine?
6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine has a molecular weight of 321.10 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(1,1,1-trifluoropropan-2-yloxy)phthalazine is sourced from PubChem (CID 25129833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).