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

C19H17F4NO — CID 174526652

IUPAC2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCc1ccc(CN2Cc3cc(F)cc(C(F)(F)F)c3C2C=O)cc1
InChIInChI=1S/C19H17F4NO/c1-2-12-3-5-13(6-4-12)9-24-10-14-7-15(20)8-16(19(21,22)23)18(14)17(24)11-25/h3-8,11,17H,2,9-10H2,1H3
InChIKeyVRTBDAIOEWVDCA-UHFFFAOYSA-N
MW351.34 g/mol
LogP4.66
Rot. Bonds4

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

2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526652) has the molecular formula C19H17F4NO and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526652
Molecular FormulaC19H17F4NO
Molecular Weight351.34 g/mol
Exact Mass351.12
IUPAC Name2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCc1ccc(CN2Cc3cc(F)cc(C(F)(F)F)c3C2C=O)cc1
InChIInChI=1S/C19H17F4NO/c1-2-12-3-5-13(6-4-12)9-24-10-14-7-15(20)8-16(19(21,22)23)18(14)17(24)11-25/h3-8,11,17H,2,9-10H2,1H3
InChIKeyVRTBDAIOEWVDCA-UHFFFAOYSA-N
XLogP4.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde
CID 89128668
2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde
CID 89128751
2-[(2S,4S,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde
CID 89128753
2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde
CID 89128754
6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one
CID 134549739
4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde
CID 139550916
4-[(3,4-Difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal
CID 143793913
2-[[Cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde
CID 146614279
1-[1-(4-Fluorophenyl)-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone
CID 173097743
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-[2-(4-Fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174486920

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde (CID 174526652) is 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde is CCc1ccc(CN2Cc3cc(F)cc(C(F)(F)F)c3C2C=O)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is VRTBDAIOEWVDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO/c1-2-12-3-5-13(6-4-12)9-24-10-14-7-15(20)8-16(19(21,22)23)18(14)17(24)11-25/h3-8,11,17H,2,9-10H2,1H3.
What are the key properties of 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 351.34 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).