2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde

C17H14F3NO — CID 174526692

IUPAC2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(cccc2C(F)(F)F)CN1Cc1ccccc1
InChIInChI=1S/C17H14F3NO/c18-17(19,20)14-8-4-7-13-10-21(15(11-22)16(13)14)9-12-5-2-1-3-6-12/h1-8,11,15H,9-10H2
InChIKeyGPLOTQCIQJPHQK-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.96
Rot. Bonds3

About 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde

2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526692) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526692
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(cccc2C(F)(F)F)CN1Cc1ccccc1
InChIInChI=1S/C17H14F3NO/c18-17(19,20)14-8-4-7-13-10-21(15(11-22)16(13)14)9-12-5-2-1-3-6-12/h1-8,11,15H,9-10H2
InChIKeyGPLOTQCIQJPHQK-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-Benzylpyrrolidin-3-yl)-2-(2,4-difluorophenyl)acetaldehyde
CID 18965337
2-(Dibenzylamino)-2-[3-(trifluoromethyl)phenyl]acetaldehyde
CID 59536784
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-1-carboxamide
CID 60051169
1-[3-Methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one
CID 70278046
2-[1-Benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde
CID 87243660
2-[1-Benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde
CID 87252552
3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal
CID 87419325
3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal
CID 87419329
3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal
CID 87419331
2-[6-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]acetaldehyde
CID 87624706
2-(4-Bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284728
2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde
CID 123152476

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde (CID 174526692) is 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2c(cccc2C(F)(F)F)CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is GPLOTQCIQJPHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO/c18-17(19,20)14-8-4-7-13-10-21(15(11-22)16(13)14)9-12-5-2-1-3-6-12/h1-8,11,15H,9-10H2.
What are the key properties of 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 305.30 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).