5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C16H11BrF3NO2 — CID 67252651

IUPAC5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H11BrF3NO2/c17-12-3-6-14-11(7-12)9-21(15(14)22)8-10-1-4-13(5-2-10)23-16(18,19)20/h1-7H,8-9H2
InChIKeyLNUCRMRNCNNJAV-UHFFFAOYSA-N
MW386.17 g/mol
LogP4.50
Rot. Bonds3

About 5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 67252651) has the molecular formula C16H11BrF3NO2 and a molecular weight of 386.17 g/mol. Its IUPAC name is 5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID67252651
Molecular FormulaC16H11BrF3NO2
Molecular Weight386.17 g/mol
Exact Mass384.99
IUPAC Name5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H11BrF3NO2/c17-12-3-6-14-11(7-12)9-21(15(14)22)8-10-1-4-13(5-2-10)23-16(18,19)20/h1-7H,8-9H2
InChIKeyLNUCRMRNCNNJAV-UHFFFAOYSA-N
XLogP4.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.17
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 67252651) is 5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is O=C1c2ccc(Br)cc2CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is LNUCRMRNCNNJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3NO2/c17-12-3-6-14-11(7-12)9-21(15(14)22)8-10-1-4-13(5-2-10)23-16(18,19)20/h1-7H,8-9H2.
What are the key properties of 5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 386.17 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 67252651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).