1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine

C16H10BrF3N2O — CID 174955902

IUPAC1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine
SMILESFC(F)(F)Oc1ccc(Cc2nncc3ccccc23)cc1Br
InChIInChI=1S/C16H10BrF3N2O/c17-13-7-10(5-6-15(13)23-16(18,19)20)8-14-12-4-2-1-3-11(12)9-21-22-14/h1-7,9H,8H2
InChIKeyCEBUQLNQASRECM-UHFFFAOYSA-N
MW383.17 g/mol
LogP4.88
Rot. Bonds3

About 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine

1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine (PubChem CID 174955902) has the molecular formula C16H10BrF3N2O and a molecular weight of 383.17 g/mol. Its IUPAC name is 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine.

Molecular Properties

Compound Name1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine
PubChem CID174955902
Molecular FormulaC16H10BrF3N2O
Molecular Weight383.17 g/mol
Exact Mass381.99
IUPAC Name1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine
SMILESFC(F)(F)Oc1ccc(Cc2nncc3ccccc23)cc1Br
InChIInChI=1S/C16H10BrF3N2O/c17-13-7-10(5-6-15(13)23-16(18,19)20)8-14-12-4-2-1-3-11(12)9-21-22-14/h1-7,9H,8H2
InChIKeyCEBUQLNQASRECM-UHFFFAOYSA-N
XLogP4.88
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.17
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine?
The IUPAC name of 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine (CID 174955902) is 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine.
What is the SMILES notation for 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine?
The canonical SMILES for 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine is FC(F)(F)Oc1ccc(Cc2nncc3ccccc23)cc1Br.
What is the InChIKey of 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine?
The InChIKey is CEBUQLNQASRECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2O/c17-13-7-10(5-6-15(13)23-16(18,19)20)8-14-12-4-2-1-3-11(12)9-21-22-14/h1-7,9H,8H2.
What are the key properties of 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine?
1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine has a molecular weight of 383.17 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]phthalazine is sourced from PubChem (CID 174955902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).