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

C24H21F3N2O2 — CID 91304527

IUPAC5-[4-(aminomethyl)phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(-c2ccc(CN)cc2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C24H21F3N2O2/c1-15-10-19(18-6-2-16(12-28)3-7-18)11-20-14-29(23(30)22(15)20)13-17-4-8-21(9-5-17)31-24(25,26)27/h2-11,14,30H,12-13,28H2,1H3
InChIKeyHVSOTEYPPVOKNS-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.73
Rot. Bonds5

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

5-[4-(aminomethyl)phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 91304527) has the molecular formula C24H21F3N2O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 5-[4-(aminomethyl)phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name5-[4-(aminomethyl)phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID91304527
Molecular FormulaC24H21F3N2O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name5-[4-(aminomethyl)phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(-c2ccc(CN)cc2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C24H21F3N2O2/c1-15-10-19(18-6-2-16(12-28)3-7-18)11-20-14-29(23(30)22(15)20)13-17-4-8-21(9-5-17)31-24(25,26)27/h2-11,14,30H,12-13,28H2,1H3
InChIKeyHVSOTEYPPVOKNS-UHFFFAOYSA-N
XLogP5.73
TPSA60.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[3-(2-Aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride
CID 46845701
4-[[3,4-Bis(4-methoxyphenyl)pyrrol-1-yl]methyl]phenol
CID 137653346
4-[4-(4-Hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrol-3-yl]phenol
CID 137655011
4-[4-(4-Hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]phenol
CID 137656591
4-(4-fluorophenyl)-6-methoxy-9-methyl-2H-benzo[f]isoindol-1-ol
CID 53644487
10-(4-fluorophenyl)-3,8-dihydro-2H-[1]benzofuro[7,6-f]isoindol-7-ol
CID 53921366
6-methoxy-4-[4-(trifluoromethoxy)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54194048
6-methyl-10-[4-(trifluoromethyl)phenyl]-8H-[1,3]benzodioxolo[7,6-f]isoindol-7-ol
CID 54337539
10-[4-(trifluoromethyl)phenyl]-8H-[1,3]benzodioxolo[7,6-f]isoindol-7-ol
CID 54413592
6-methoxy-4-[4-(trifluoromethyl)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54479502
4-(4-fluorophenyl)-6-methoxy-2H-benzo[f]isoindol-1-ol
CID 54503099
2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide
CID 89401294

Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 5-[4-(aminomethyl)phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 91304527) is 5-[4-(aminomethyl)phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 5-[4-(aminomethyl)phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 5-[4-(aminomethyl)phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc(-c2ccc(CN)cc2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 5-[4-(aminomethyl)phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is HVSOTEYPPVOKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O2/c1-15-10-19(18-6-2-16(12-28)3-7-18)11-20-14-29(23(30)22(15)20)13-17-4-8-21(9-5-17)31-24(25,26)27/h2-11,14,30H,12-13,28H2,1H3.
What are the key properties of 5-[4-(aminomethyl)phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
5-[4-(aminomethyl)phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 426.44 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 91304527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).