6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde

C22H21ClF3NOSi — CID 174052780

IUPAC6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
SMILESC[Si](C)(C)C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Cl)cc2C1C=O
InChIInChI=1S/C22H21ClF3NOSi/c1-29(2,3)8-4-5-21(17-11-15(24)6-7-19(17)25)27-12-18-16(22(27)13-28)9-14(23)10-20(18)26/h6-7,9-11,13,21-22H,5,12H2,1-3H3
InChIKeyLCXVHXXPFIPZMX-UHFFFAOYSA-N
MW435.95 g/mol
LogP5.83
Rot. Bonds4

About 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde

6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174052780) has the molecular formula C22H21ClF3NOSi and a molecular weight of 435.95 g/mol. Its IUPAC name is 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174052780
Molecular FormulaC22H21ClF3NOSi
Molecular Weight435.95 g/mol
Exact Mass435.10
IUPAC Name6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
SMILESC[Si](C)(C)C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Cl)cc2C1C=O
InChIInChI=1S/C22H21ClF3NOSi/c1-29(2,3)8-4-5-21(17-11-15(24)6-7-19(17)25)27-12-18-16(22(27)13-28)9-14(23)10-20(18)26/h6-7,9-11,13,21-22H,5,12H2,1-3H3
InChIKeyLCXVHXXPFIPZMX-UHFFFAOYSA-N
XLogP5.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one
CID 168947950
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
2-[(4-Chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
CID 174526677
7-Chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526691
7-Chloro-2-[(4-chlorophenyl)methyl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174539901
7-Chloro-5-fluoro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539958
2-[(4-Chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174539995
7-Chloro-2-[1-(4-chlorophenyl)propan-2-yl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174540073
5-Chloro-2-[(4-fluorophenyl)methyl]-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
CID 174540084

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde (CID 174052780) is 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde is C[Si](C)(C)C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Cl)cc2C1C=O.
What is the InChIKey of 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is LCXVHXXPFIPZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3NOSi/c1-29(2,3)8-4-5-21(17-11-15(24)6-7-19(17)25)27-12-18-16(22(27)13-28)9-14(23)10-20(18)26/h6-7,9-11,13,21-22H,5,12H2,1-3H3.
What are the key properties of 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?
6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 435.95 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174052780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).