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

C17H13F3N2O4 — CID 90704649

IUPAC7-methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc([N+](=O)[O-])cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C17H13F3N2O4/c1-10-6-13(22(24)25)7-12-9-21(16(23)15(10)12)8-11-2-4-14(5-3-11)26-17(18,19)20/h2-7,9,23H,8H2,1H3
InChIKeyRTOUMYCTRCISAM-UHFFFAOYSA-N
MW366.30 g/mol
LogP4.51
Rot. Bonds4

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

7-methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90704649) has the molecular formula C17H13F3N2O4 and a molecular weight of 366.30 g/mol. Its IUPAC name is 7-methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90704649
Molecular FormulaC17H13F3N2O4
Molecular Weight366.30 g/mol
Exact Mass366.08
IUPAC Name7-methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc([N+](=O)[O-])cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C17H13F3N2O4/c1-10-6-13(22(24)25)7-12-9-21(16(23)15(10)12)8-11-2-4-14(5-3-11)26-17(18,19)20/h2-7,9,23H,8H2,1H3
InChIKeyRTOUMYCTRCISAM-UHFFFAOYSA-N
XLogP4.51
TPSA77.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole
CID 59004635
5-[(1-Ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90686906
5-Methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90710239
5-Morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90710305
7-Methyl-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90714114
7-Methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90724446
7-Methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90729078
5-(2-Fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90755250
7-Methyl-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90770150
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
5-(4-Propylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90778566
Tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 90788071

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90704649) is 7-methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc([N+](=O)[O-])cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 7-methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is RTOUMYCTRCISAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4/c1-10-6-13(22(24)25)7-12-9-21(16(23)15(10)12)8-11-2-4-14(5-3-11)26-17(18,19)20/h2-7,9,23H,8H2,1H3.
What are the key properties of 7-methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 366.30 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90704649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).