5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C18H15BrF3NO2 — CID 91034424

IUPAC5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(CBr)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C18H15BrF3NO2/c1-11-6-13(8-19)7-14-10-23(17(24)16(11)14)9-12-2-4-15(5-3-12)25-18(20,21)22/h2-7,10,24H,8-9H2,1H3
InChIKeyXYSVJRDCFZFDHD-UHFFFAOYSA-N
MW414.22 g/mol
LogP5.50
Rot. Bonds4

About 5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 91034424) has the molecular formula C18H15BrF3NO2 and a molecular weight of 414.22 g/mol. Its IUPAC name is 5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID91034424
Molecular FormulaC18H15BrF3NO2
Molecular Weight414.22 g/mol
Exact Mass413.02
IUPAC Name5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(CBr)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C18H15BrF3NO2/c1-11-6-13(8-19)7-14-10-23(17(24)16(11)14)9-12-2-4-15(5-3-12)25-18(20,21)22/h2-7,10,24H,8-9H2,1H3
InChIKeyXYSVJRDCFZFDHD-UHFFFAOYSA-N
XLogP5.50
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.22
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate
CID 90957439
1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carbonitrile
CID 91182983
5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90853100
7-methyl-5-[(pyridin-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90862048
7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91339955
tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate
CID 90976291
7-methyl-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91575552
7-methyl-5-[(1-methylpiperidin-4-yl)methoxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90928115
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90771213
6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
CID 91353191
6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
CID 123192188
4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde
CID 91146873

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 91034424) is 5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc(CBr)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is XYSVJRDCFZFDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3NO2/c1-11-6-13(8-19)7-14-10-23(17(24)16(11)14)9-12-2-4-15(5-3-12)25-18(20,21)22/h2-7,10,24H,8-9H2,1H3.
What are the key properties of 5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 414.22 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 91034424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).