2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol

C24H21ClF3NO3 — CID 158935920

IUPAC2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol
SMILESC[C@H]1c2c(cc(F)c(Cl)c2-c2c(OCCO)ccc(F)c2F)O[C@]1(CN)c1ccccc1
InChIInChI=1S/C24H21ClF3NO3/c1-13-19-18(32-24(13,12-29)14-5-3-2-4-6-14)11-16(27)22(25)21(19)20-17(31-10-9-30)8-7-15(26)23(20)28/h2-8,11,13,30H,9-10,12,29H2,1H3/t13-,24-/m0/s1
InChIKeyJJQKLBKIFVUTFE-RZFZLAGVSA-N
MW463.88 g/mol
LogP5.15
Rot. Bonds6

About 2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol

2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol (PubChem CID 158935920) has the molecular formula C24H21ClF3NO3 and a molecular weight of 463.88 g/mol. Its IUPAC name is 2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol
PubChem CID158935920
Molecular FormulaC24H21ClF3NO3
Molecular Weight463.88 g/mol
Exact Mass463.12
IUPAC Name2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol
SMILESC[C@H]1c2c(cc(F)c(Cl)c2-c2c(OCCO)ccc(F)c2F)O[C@]1(CN)c1ccccc1
InChIInChI=1S/C24H21ClF3NO3/c1-13-19-18(32-24(13,12-29)14-5-3-2-4-6-14)11-16(27)22(25)21(19)20-17(31-10-9-30)8-7-15(26)23(20)28/h2-8,11,13,30H,9-10,12,29H2,1H3/t13-,24-/m0/s1
InChIKeyJJQKLBKIFVUTFE-RZFZLAGVSA-N
XLogP5.15
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.88
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol?
The IUPAC name of 2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol (CID 158935920) is 2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol.
What is the SMILES notation for 2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol?
The canonical SMILES for 2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol is C[C@H]1c2c(cc(F)c(Cl)c2-c2c(OCCO)ccc(F)c2F)O[C@]1(CN)c1ccccc1.
What is the InChIKey of 2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol?
The InChIKey is JJQKLBKIFVUTFE-RZFZLAGVSA-N. The full InChI is InChI=1S/C24H21ClF3NO3/c1-13-19-18(32-24(13,12-29)14-5-3-2-4-6-14)11-16(27)22(25)21(19)20-17(31-10-9-30)8-7-15(26)23(20)28/h2-8,11,13,30H,9-10,12,29H2,1H3/t13-,24-/m0/s1.
What are the key properties of 2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol?
2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol has a molecular weight of 463.88 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorophenoxy]ethanol is sourced from PubChem (CID 158935920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).