6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine

C11H7BrClF3N2O — CID 166517657

IUPAC6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine
SMILESC[C@H](Oc1cc(Br)cc2cnnc(Cl)c12)C(F)(F)F
InChIInChI=1S/C11H7BrClF3N2O/c1-5(11(14,15)16)19-8-3-7(12)2-6-4-17-18-10(13)9(6)8/h2-5H,1H3/t5-/m0/s1
InChIKeyJLEIQAISFJHGFH-YFKPBYRVSA-N
MW355.54 g/mol
LogP4.38
Rot. Bonds2

About 6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine

6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine (PubChem CID 166517657) has the molecular formula C11H7BrClF3N2O and a molecular weight of 355.54 g/mol. Its IUPAC name is 6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine.

Molecular Properties

Compound Name6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine
PubChem CID166517657
Molecular FormulaC11H7BrClF3N2O
Molecular Weight355.54 g/mol
Exact Mass353.94
IUPAC Name6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine
SMILESC[C@H](Oc1cc(Br)cc2cnnc(Cl)c12)C(F)(F)F
InChIInChI=1S/C11H7BrClF3N2O/c1-5(11(14,15)16)19-8-3-7(12)2-6-4-17-18-10(13)9(6)8/h2-5H,1H3/t5-/m0/s1
InChIKeyJLEIQAISFJHGFH-YFKPBYRVSA-N
XLogP4.38
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine?
The IUPAC name of 6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine (CID 166517657) is 6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine.
What is the SMILES notation for 6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine?
The canonical SMILES for 6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine is C[C@H](Oc1cc(Br)cc2cnnc(Cl)c12)C(F)(F)F.
What is the InChIKey of 6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine?
The InChIKey is JLEIQAISFJHGFH-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H7BrClF3N2O/c1-5(11(14,15)16)19-8-3-7(12)2-6-4-17-18-10(13)9(6)8/h2-5H,1H3/t5-/m0/s1.
What are the key properties of 6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine?
6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine has a molecular weight of 355.54 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-chloro-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazine is sourced from PubChem (CID 166517657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).