2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

C17H14F3NO — CID 174526727

IUPAC2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO/c18-17(19,20)14-7-5-12(6-8-14)9-21-10-13-3-1-2-4-15(13)16(21)11-22/h1-8,11,16H,9-10H2
InChIKeyOEEISXSSJDEJMV-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.96
Rot. Bonds3

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

2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526727) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526727
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO/c18-17(19,20)14-7-5-12(6-8-14)9-21-10-13-3-1-2-4-15(13)16(21)11-22/h1-8,11,16H,9-10H2
InChIKeyOEEISXSSJDEJMV-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'}

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Related Compounds

2-(1-Benzylpyrrolidin-3-yl)-2-(2,4-difluorophenyl)acetaldehyde
CID 18965337
(S)-2-(dibenzylamino)-3-(4-(trifluoromethyl)phenyl)propanal
CID 57634167
2-(Dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal
CID 76571330
2-(S)-[bis-(2-methylbenzyl)-amino]-3-(3,5-difluorophenyl)-propionaldehyde
CID 86614992
3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal
CID 87419329
2-[Bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal
CID 87585912
2-(4-fluorophenyl)-2-(1H-isoquinolin-2-yl)acetaldehyde
CID 87668887
2-(Benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde
CID 87880886
2-(4-Bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284728
2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde
CID 123152476
2-(Dimethylamino)-2-[2-(trifluoromethyl)phenyl]acetaldehyde
CID 123798524
2-(3-Fluoropyrrolidin-1-yl)-2-phenylacetaldehyde
CID 123895076

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174526727) is 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2ccccc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is OEEISXSSJDEJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO/c18-17(19,20)14-7-5-12(6-8-14)9-21-10-13-3-1-2-4-15(13)16(21)11-22/h1-8,11,16H,9-10H2.
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
2-[[4-(trifluoromethyl)phenyl]methyl]-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-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).