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

C23H22ClFN2O2 — CID 156855450

IUPAC2-[2-[(2S)-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-/m1/s1
InChIKeyRFLGWSRVCFIOLV-HSZRJFAPSA-N
MW412.89 g/mol
LogP4.27
Rot. Bonds6

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

2-[2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine (PubChem CID 156855450) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is 2-[2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine
PubChem CID156855450
Molecular FormulaC23H22ClFN2O2
Molecular Weight412.89 g/mol
Exact Mass412.14
IUPAC Name2-[2-[(2S)-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-/m1/s1
InChIKeyRFLGWSRVCFIOLV-HSZRJFAPSA-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

Analyze 2-[2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine with MolForge

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Related Compounds

US12083101, Example 160
CID 156856011
US12083101, Example 162
CID 156856169
US12083101, Example 124
CID 158935920
US12083101, Example 4a
CID 159259700
US12083101, Example 3a
CID 161393704
US12083101, Example 4b
CID 172643411
[(2~{S})-5-chloranyl-2-phenyl-3~{H}-1-benzofuran-2-yl]methanamine
CID 164664481
[5-Chloro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11357902
2-[7-(3-Chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine
CID 68961728
[7-(3-Chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 68963988
2-[2-(4-Chloro-2,3-dimethylphenoxy)-5-fluoro-4-methylphenyl]ethanamine
CID 69631515
3-(5-Chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propan-1-amine
CID 69945012

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine?
The IUPAC name of 2-[2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine (CID 156855450) is 2-[2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine.
What is the SMILES notation for 2-[2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine?
The canonical SMILES for 2-[2-[(2S)-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-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine?
The InChIKey is RFLGWSRVCFIOLV-HSZRJFAPSA-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-/m1/s1.
What are the key properties of 2-[2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine?
2-[2-[(2S)-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-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethanamine is sourced from PubChem (CID 156855450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).