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

C17H12BrClF3NO — CID 174526546

IUPAC5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(Cl)cc(Br)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12BrClF3NO/c18-13-5-11-8-23(15(9-24)16(11)14(19)6-13)7-10-1-3-12(4-2-10)17(20,21)22/h1-6,9,15H,7-8H2
InChIKeyXRKDDCXJWJGUMH-UHFFFAOYSA-N
MW418.64 g/mol
LogP5.38
Rot. Bonds3

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

5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526546) has the molecular formula C17H12BrClF3NO and a molecular weight of 418.64 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526546
Molecular FormulaC17H12BrClF3NO
Molecular Weight418.64 g/mol
Exact Mass416.97
IUPAC Name5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(Cl)cc(Br)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12BrClF3NO/c18-13-5-11-8-23(15(9-24)16(11)14(19)6-13)7-10-1-3-12(4-2-10)17(20,21)22/h1-6,9,15H,7-8H2
InChIKeyXRKDDCXJWJGUMH-UHFFFAOYSA-N
XLogP5.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-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

5-Bromo-7-chloro-2-(4-trifluoromethyl-benzyl)-2,3-dihydro-isoindol-1-one
CID 11632807
6-Bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 151278709
7-Chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526613
7-Chloro-2-[(4-ethylphenyl)methyl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526637
5-Bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539930
7-Chloro-5-fluoro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539958
7-Chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174540196
5-Bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526589
2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde
CID 174526669
5-Bromo-7-chloro-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174526701
5-Bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539863
5-Bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 175254414

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174526546) is 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2c(Cl)cc(Br)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is XRKDDCXJWJGUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClF3NO/c18-13-5-11-8-23(15(9-24)16(11)14(19)6-13)7-10-1-3-12(4-2-10)17(20,21)22/h1-6,9,15H,7-8H2.
What are the key properties of 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 418.64 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).