3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol

C22H22F3I2NO2 — CID 176705148

IUPAC3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol
SMILESCC1(I)CC(CNO)c2c(CC3(I)CC(O)(C(F)(F)F)c4ccccc43)cccc21
InChIInChI=1S/C22H22F3I2NO2/c1-19(26)9-14(11-28-30)18-13(5-4-8-17(18)19)10-20(27)12-21(29,22(23,24)25)16-7-3-2-6-15(16)20/h2-8,14,28-30H,9-12H2,1H3
InChIKeyVRNYKTDTDCVUBE-UHFFFAOYSA-N
MW643.23 g/mol
LogP5.83
Rot. Bonds4

About 3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol

3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol (PubChem CID 176705148) has the molecular formula C22H22F3I2NO2 and a molecular weight of 643.23 g/mol. Its IUPAC name is 3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol.

Molecular Properties

Compound Name3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol
PubChem CID176705148
Molecular FormulaC22H22F3I2NO2
Molecular Weight643.23 g/mol
Exact Mass642.97
IUPAC Name3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol
SMILESCC1(I)CC(CNO)c2c(CC3(I)CC(O)(C(F)(F)F)c4ccccc43)cccc21
InChIInChI=1S/C22H22F3I2NO2/c1-19(26)9-14(11-28-30)18-13(5-4-8-17(18)19)10-20(27)12-21(29,22(23,24)25)16-7-3-2-6-15(16)20/h2-8,14,28-30H,9-12H2,1H3
InChIKeyVRNYKTDTDCVUBE-UHFFFAOYSA-N
XLogP5.83
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.23
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol?
The IUPAC name of 3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol (CID 176705148) is 3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol.
What is the SMILES notation for 3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol?
The canonical SMILES for 3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol is CC1(I)CC(CNO)c2c(CC3(I)CC(O)(C(F)(F)F)c4ccccc43)cccc21.
What is the InChIKey of 3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol?
The InChIKey is VRNYKTDTDCVUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3I2NO2/c1-19(26)9-14(11-28-30)18-13(5-4-8-17(18)19)10-20(27)12-21(29,22(23,24)25)16-7-3-2-6-15(16)20/h2-8,14,28-30H,9-12H2,1H3.
What are the key properties of 3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol?
3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol has a molecular weight of 643.23 g/mol, XLogP of 5.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(hydroxyamino)methyl]-1-iodo-1-methyl-2,3-dihydroinden-4-yl]methyl]-3-iodo-1-(trifluoromethyl)-2H-inden-1-ol is sourced from PubChem (CID 176705148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).