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

C16H12ClFINO — CID 174526677

IUPAC2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(I)cc(F)cc2CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClFINO/c17-12-3-1-10(2-4-12)7-20-8-11-5-13(18)6-14(19)16(11)15(20)9-21/h1-6,9,15H,7-8H2
InChIKeyWCLFWZYKBVWIGM-UHFFFAOYSA-N
MW415.63 g/mol
LogP4.34
Rot. Bonds3

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

2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526677) has the molecular formula C16H12ClFINO and a molecular weight of 415.63 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526677
Molecular FormulaC16H12ClFINO
Molecular Weight415.63 g/mol
Exact Mass414.96
IUPAC Name2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(I)cc(F)cc2CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClFINO/c17-12-3-1-10(2-4-12)7-20-8-11-5-13(18)6-14(19)16(11)15(20)9-21/h1-6,9,15H,7-8H2
InChIKeyWCLFWZYKBVWIGM-UHFFFAOYSA-N
XLogP4.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-7-iodo-2-(4-chloro-benzyl)-2,3-dihydro-isoindol-1-one
CID 67251336
2-[1-(4-chlorophenyl)propan-2-yl]-5-fluoro-7-iodo-3H-isoindol-1-one
CID 67252948
2-[1-Benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde
CID 87252561
6-Chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174052780
5-Chloro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456431
7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde
CID 174526558
5-Chloro-2-(cyclopropylmethyl)-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526566
2-[(4-Fluorophenyl)methyl]-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
CID 174526567
2-[(4-Chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526586
5-Chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526594
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde (CID 174526677) is 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2c(I)cc(F)cc2CN1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is WCLFWZYKBVWIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFINO/c17-12-3-1-10(2-4-12)7-20-8-11-5-13(18)6-14(19)16(11)15(20)9-21/h1-6,9,15H,7-8H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde?
2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 415.63 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).