N'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine

C22H20ClFN2O — CID 156856294

IUPACN'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine
SMILESNCCNc1cccc(F)c1-c1c(Cl)ccc2c1CC(c1ccccc1)O2
InChIInChI=1S/C22H20ClFN2O/c23-16-9-10-19-15(13-20(27-19)14-5-2-1-3-6-14)21(16)22-17(24)7-4-8-18(22)26-12-11-25/h1-10,20,26H,11-13,25H2
InChIKeySFMZYAWJFGUTOQ-UHFFFAOYSA-N
MW382.87 g/mol
LogP5.19
Rot. Bonds5

About N'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine

N'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine (PubChem CID 156856294) has the molecular formula C22H20ClFN2O and a molecular weight of 382.87 g/mol. Its IUPAC name is N'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine
PubChem CID156856294
Molecular FormulaC22H20ClFN2O
Molecular Weight382.87 g/mol
Exact Mass382.12
IUPAC NameN'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine
SMILESNCCNc1cccc(F)c1-c1c(Cl)ccc2c1CC(c1ccccc1)O2
InChIInChI=1S/C22H20ClFN2O/c23-16-9-10-19-15(13-20(27-19)14-5-2-1-3-6-14)21(16)22-17(24)7-4-8-18(22)26-12-11-25/h1-10,20,26H,11-13,25H2
InChIKeySFMZYAWJFGUTOQ-UHFFFAOYSA-N
XLogP5.19
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.87
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine (CID 156856294) is N'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine is NCCNc1cccc(F)c1-c1c(Cl)ccc2c1CC(c1ccccc1)O2.
What is the InChIKey of N'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine?
The InChIKey is SFMZYAWJFGUTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O/c23-16-9-10-19-15(13-20(27-19)14-5-2-1-3-6-14)21(16)22-17(24)7-4-8-18(22)26-12-11-25/h1-10,20,26H,11-13,25H2.
What are the key properties of N'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine?
N'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine has a molecular weight of 382.87 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine is sourced from PubChem (CID 156856294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).