2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde

C21H12ClF3O2 — CID 156856244

IUPAC2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde
SMILESO=Cc1ccc(F)c(F)c1-c1c(Cl)c(F)cc2c1CC(c1ccccc1)O2
InChIInChI=1S/C21H12ClF3O2/c22-20-15(24)9-17-13(8-16(27-17)11-4-2-1-3-5-11)19(20)18-12(10-26)6-7-14(23)21(18)25/h1-7,9-10,16H,8H2
InChIKeyBGIWDOCZMAQSSB-UHFFFAOYSA-N
MW388.77 g/mol
LogP5.91
Rot. Bonds3

About 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde

2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde (PubChem CID 156856244) has the molecular formula C21H12ClF3O2 and a molecular weight of 388.77 g/mol. Its IUPAC name is 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde.

Molecular Properties

Compound Name2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde
PubChem CID156856244
Molecular FormulaC21H12ClF3O2
Molecular Weight388.77 g/mol
Exact Mass388.05
IUPAC Name2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde
SMILESO=Cc1ccc(F)c(F)c1-c1c(Cl)c(F)cc2c1CC(c1ccccc1)O2
InChIInChI=1S/C21H12ClF3O2/c22-20-15(24)9-17-13(8-16(27-17)11-4-2-1-3-5-11)19(20)18-12(10-26)6-7-14(23)21(18)25/h1-7,9-10,16H,8H2
InChIKeyBGIWDOCZMAQSSB-UHFFFAOYSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.77
LogP ≤ 55.91
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-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine
CID 156856090
2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde
CID 166755814
6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde
CID 170188869
(2S)-2-phenyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 129408805
2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol
CID 156856281
7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde
CID 10542354
6-chloro-2-(3-chloro-5-fluorophenyl)-2,3-dihydrochromen-4-one
CID 114672978
2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine
CID 156855779
6-chloro-2-(3,5-difluorophenyl)-2,3-dihydrochromen-4-one
CID 106534728
6-chloro-2-(3,5-dichlorophenyl)-2,3-dihydrochromen-4-one
CID 114672721
4-oxo-2-phenyl-2,3-dihydrochromene-6-carboxylic acid
CID 5270553
5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
CID 114843841

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde?
The IUPAC name of 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde (CID 156856244) is 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde.
What is the SMILES notation for 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde?
The canonical SMILES for 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde is O=Cc1ccc(F)c(F)c1-c1c(Cl)c(F)cc2c1CC(c1ccccc1)O2.
What is the InChIKey of 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde?
The InChIKey is BGIWDOCZMAQSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3O2/c22-20-15(24)9-17-13(8-16(27-17)11-4-2-1-3-5-11)19(20)18-12(10-26)6-7-14(23)21(18)25/h1-7,9-10,16H,8H2.
What are the key properties of 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde?
2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde has a molecular weight of 388.77 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3,4-difluorobenzaldehyde is sourced from PubChem (CID 156856244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).