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

C16H12BrClFNO — CID 174539930

IUPAC5-bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(Cl)cc(Br)cc2CN1Cc1ccc(F)cc1
InChIInChI=1S/C16H12BrClFNO/c17-12-5-11-8-20(7-10-1-3-13(19)4-2-10)15(9-21)16(11)14(18)6-12/h1-6,9,15H,7-8H2
InChIKeyPVPPCBCQUVXART-UHFFFAOYSA-N
MW368.63 g/mol
LogP4.50
Rot. Bonds3

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

5-bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174539930) has the molecular formula C16H12BrClFNO and a molecular weight of 368.63 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174539930
Molecular FormulaC16H12BrClFNO
Molecular Weight368.63 g/mol
Exact Mass366.98
IUPAC Name5-bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(Cl)cc(Br)cc2CN1Cc1ccc(F)cc1
InChIInChI=1S/C16H12BrClFNO/c17-12-5-11-8-20(7-10-1-3-13(19)4-2-10)15(9-21)16(11)14(18)6-12/h1-6,9,15H,7-8H2
InChIKeyPVPPCBCQUVXART-UHFFFAOYSA-N
XLogP4.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.63
LogP ≤ 54.50
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

5-Bromo-7-chloro-2-(4-fluoro-benzyl)-2,3-dihydro-isoindol-1-one
CID 57949287
2-(4-Bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284728
5-Bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526546
5-Bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174526590
7-Chloro-2-[(4-ethylphenyl)methyl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526637
5-Bromo-2-[(2-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539870
7-Chloro-2-[(4-chlorophenyl)methyl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174539901
5-Bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539929
7-Chloro-5-fluoro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539958
7-Chloro-2-[1-(4-chlorophenyl)propan-2-yl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174540073
7-Chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174540196
2-[(3-Chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526544

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174539930) is 5-bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2c(Cl)cc(Br)cc2CN1Cc1ccc(F)cc1.
What is the InChIKey of 5-bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is PVPPCBCQUVXART-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO/c17-12-5-11-8-20(7-10-1-3-13(19)4-2-10)15(9-21)16(11)14(18)6-12/h1-6,9,15H,7-8H2.
What are the key properties of 5-bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
5-bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 368.63 g/mol, XLogP of 4.50, 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-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174539930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).