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

C22H18ClFN2O2 — CID 159259700

IUPAC2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide
SMILESNC[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(F)cccc2C(N)=O)O1
InChIInChI=1S/C22H18ClFN2O2/c23-16-9-10-18-15(11-22(12-25,28-18)13-5-2-1-3-6-13)19(16)20-14(21(26)27)7-4-8-17(20)24/h1-10H,11-12,25H2,(H2,26,27)/t22-/m1/s1
InChIKeyYCTAOJHXCMLYDB-JOCHJYFZSA-N
MW396.85 g/mol
LogP4.03
Rot. Bonds4

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

2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide (PubChem CID 159259700) has the molecular formula C22H18ClFN2O2 and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide
PubChem CID159259700
Molecular FormulaC22H18ClFN2O2
Molecular Weight396.85 g/mol
Exact Mass396.10
IUPAC Name2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide
SMILESNC[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(F)cccc2C(N)=O)O1
InChIInChI=1S/C22H18ClFN2O2/c23-16-9-10-18-15(11-22(12-25,28-18)13-5-2-1-3-6-13)19(16)20-14(21(26)27)7-4-8-17(20)24/h1-10H,11-12,25H2,(H2,26,27)/t22-/m1/s1
InChIKeyYCTAOJHXCMLYDB-JOCHJYFZSA-N
XLogP4.03
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?
The IUPAC name of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide (CID 159259700) is 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide.
What is the SMILES notation for 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?
The canonical SMILES for 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide is NC[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(F)cccc2C(N)=O)O1.
What is the InChIKey of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?
The InChIKey is YCTAOJHXCMLYDB-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18ClFN2O2/c23-16-9-10-18-15(11-22(12-25,28-18)13-5-2-1-3-6-13)19(16)20-14(21(26)27)7-4-8-17(20)24/h1-10H,11-12,25H2,(H2,26,27)/t22-/m1/s1.
What are the key properties of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?
2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide has a molecular weight of 396.85 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide is sourced from PubChem (CID 159259700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).