5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol

C17H14BrF2NO2 — CID 90927614

IUPAC5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol
SMILESCc1cc(Br)cc2cn(Cc3ccc(OC(F)F)cc3)c(O)c12
InChIInChI=1S/C17H14BrF2NO2/c1-10-6-13(18)7-12-9-21(16(22)15(10)12)8-11-2-4-14(5-3-11)23-17(19)20/h2-7,9,17,22H,8H2,1H3
InChIKeyGYDFJGDLYIPBFF-UHFFFAOYSA-N
MW382.20 g/mol
LogP5.07
Rot. Bonds4

About 5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol

5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol (PubChem CID 90927614) has the molecular formula C17H14BrF2NO2 and a molecular weight of 382.20 g/mol. Its IUPAC name is 5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol.

Molecular Properties

Compound Name5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol
PubChem CID90927614
Molecular FormulaC17H14BrF2NO2
Molecular Weight382.20 g/mol
Exact Mass381.02
IUPAC Name5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol
SMILESCc1cc(Br)cc2cn(Cc3ccc(OC(F)F)cc3)c(O)c12
InChIInChI=1S/C17H14BrF2NO2/c1-10-6-13(18)7-12-9-21(16(22)15(10)12)8-11-2-4-14(5-3-11)23-17(19)20/h2-7,9,17,22H,8H2,1H3
InChIKeyGYDFJGDLYIPBFF-UHFFFAOYSA-N
XLogP5.07
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.20
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol?
The IUPAC name of 5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol (CID 90927614) is 5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol.
What is the SMILES notation for 5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol?
The canonical SMILES for 5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol is Cc1cc(Br)cc2cn(Cc3ccc(OC(F)F)cc3)c(O)c12.
What is the InChIKey of 5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol?
The InChIKey is GYDFJGDLYIPBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2NO2/c1-10-6-13(18)7-12-9-21(16(22)15(10)12)8-11-2-4-14(5-3-11)23-17(19)20/h2-7,9,17,22H,8H2,1H3.
What are the key properties of 5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol?
5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol has a molecular weight of 382.20 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methylisoindol-1-ol is sourced from PubChem (CID 90927614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).