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2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine

C24H21ClF4N2O4 — CID 156856090

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine
SMILESCN.NC(=O)c1ccc(OC(F)(F)CO)c(F)c1-c1c(Cl)c(F)cc2c1CC(c1ccccc1)O2
InChIInChI=1S/C23H16ClF4NO4.CH5N/c24-20-14(25)9-17-13(8-16(32-17)11-4-2-1-3-5-11)18(20)19-12(22(29)31)6-7-15(21(19)26)33-23(27,28)10-30;1-2/h1-7,9,16,30H,8,10H2,(H2,29,31);2H2,1H3
InChIKeyLSZFTUWSZPBELV-UHFFFAOYSA-N
MW512.89 g/mol
LogP4.60
Rot. Bonds6

About 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine

2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine (PubChem CID 156856090) has the molecular formula C24H21ClF4N2O4 and a molecular weight of 512.89 g/mol. Its IUPAC name is 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine.

Molecular Properties

Compound Name2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine
PubChem CID156856090
Molecular FormulaC24H21ClF4N2O4
Molecular Weight512.89 g/mol
Exact Mass512.11
IUPAC Name2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine
SMILESCN.NC(=O)c1ccc(OC(F)(F)CO)c(F)c1-c1c(Cl)c(F)cc2c1CC(c1ccccc1)O2
InChIInChI=1S/C23H16ClF4NO4.CH5N/c24-20-14(25)9-17-13(8-16(32-17)11-4-2-1-3-5-11)18(20)19-12(22(29)31)6-7-15(21(19)26)33-23(27,28)10-30;1-2/h1-7,9,16,30H,8,10H2,(H2,29,31);2H2,1H3
InChIKeyLSZFTUWSZPBELV-UHFFFAOYSA-N
XLogP4.60
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.89
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine?
The IUPAC name of 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) is 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine.
What is the SMILES notation for 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine?
The canonical SMILES for 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine is CN.NC(=O)c1ccc(OC(F)(F)CO)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)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine?
The InChIKey is LSZFTUWSZPBELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4NO4.CH5N/c24-20-14(25)9-17-13(8-16(32-17)11-4-2-1-3-5-11)18(20)19-12(22(29)31)6-7-15(21(19)26)33-23(27,28)10-30;1-2/h1-7,9,16,30H,8,10H2,(H2,29,31);2H2,1H3.
What are the key properties of 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine?
2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine has a molecular weight of 512.89 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine is sourced from PubChem (CID 156856090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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