5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

C17H12F4INO — CID 174526675

IUPAC5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(I)cc(F)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F4INO/c18-13-5-11-8-23(15(9-24)16(11)14(22)6-13)7-10-1-3-12(4-2-10)17(19,20)21/h1-6,9,15H,7-8H2
InChIKeyDKFXWYRAANRJJT-UHFFFAOYSA-N
MW449.19 g/mol
LogP4.70
Rot. Bonds3

About 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526675) has the molecular formula C17H12F4INO and a molecular weight of 449.19 g/mol. Its IUPAC name is 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526675
Molecular FormulaC17H12F4INO
Molecular Weight449.19 g/mol
Exact Mass448.99
IUPAC Name5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(I)cc(F)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F4INO/c18-13-5-11-8-23(15(9-24)16(11)14(22)6-13)7-10-1-3-12(4-2-10)17(19,20)21/h1-6,9,15H,7-8H2
InChIKeyDKFXWYRAANRJJT-UHFFFAOYSA-N
XLogP4.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.19
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-7-iodo-2-(4-trifluoromethyl-benzyl)-2,3-dihydro-isoindol-1-one
CID 67251222
2-[[1-[2-(4-Fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442297
2-[[1-[(4-Fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442494
2-[(4-Fluorophenyl)methyl]-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
CID 174526567
2-[(4-Chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526586
2-[(4-Ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526652
2-Benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526667
2-[(4-Chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
CID 174526677
2-Benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526692
2-[[4-(Trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526727
5-Fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174539894
2-[(4-Fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539900

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174526675) is 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2c(I)cc(F)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is DKFXWYRAANRJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4INO/c18-13-5-11-8-23(15(9-24)16(11)14(22)6-13)7-10-1-3-12(4-2-10)17(19,20)21/h1-6,9,15H,7-8H2.
What are the key properties of 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 449.19 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).