2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine

C23H22ClFN2O2 — CID 161393704

IUPAC2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine
SMILESNCCOc1cccc(F)c1-c1c(Cl)ccc2c1C[C@](CN)(c1ccccc1)O2
InChIInChI=1S/C23H22ClFN2O2/c24-17-9-10-19-16(13-23(14-27,29-19)15-5-2-1-3-6-15)21(17)22-18(25)7-4-8-20(22)28-12-11-26/h1-10H,11-14,26-27H2/t23-/m0/s1
InChIKeyRFLGWSRVCFIOLV-QHCPKHFHSA-N
MW412.89 g/mol
LogP4.27
Rot. Bonds6

About 2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine

2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine (PubChem CID 161393704) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is 2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine
PubChem CID161393704
Molecular FormulaC23H22ClFN2O2
Molecular Weight412.89 g/mol
Exact Mass412.14
IUPAC Name2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine
SMILESNCCOc1cccc(F)c1-c1c(Cl)ccc2c1C[C@](CN)(c1ccccc1)O2
InChIInChI=1S/C23H22ClFN2O2/c24-17-9-10-19-16(13-23(14-27,29-19)15-5-2-1-3-6-15)21(17)22-18(25)7-4-8-20(22)28-12-11-26/h1-10H,11-14,26-27H2/t23-/m0/s1
InChIKeyRFLGWSRVCFIOLV-QHCPKHFHSA-N
XLogP4.27
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine?
The IUPAC name of 2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine (CID 161393704) is 2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine.
What is the SMILES notation for 2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine?
The canonical SMILES for 2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine is NCCOc1cccc(F)c1-c1c(Cl)ccc2c1C[C@](CN)(c1ccccc1)O2.
What is the InChIKey of 2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine?
The InChIKey is RFLGWSRVCFIOLV-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22ClFN2O2/c24-17-9-10-19-16(13-23(14-27,29-19)15-5-2-1-3-6-15)21(17)22-18(25)7-4-8-20(22)28-12-11-26/h1-10H,11-14,26-27H2/t23-/m0/s1.
What are the key properties of 2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine?
2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine has a molecular weight of 412.89 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine is sourced from PubChem (CID 161393704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).