2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine

C18H20FNO3 — CID 68963224

IUPAC2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine
SMILESCOc1cccc(-c2cc(F)cc3c2OC(CCN)C3)c1OC
InChIInChI=1S/C18H20FNO3/c1-21-16-5-3-4-14(18(16)22-2)15-10-12(19)8-11-9-13(6-7-20)23-17(11)15/h3-5,8,10,13H,6-7,9,20H2,1-2H3
InChIKeyPHVDCJYUCBEFMX-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.16
Rot. Bonds5

About 2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine

2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine (PubChem CID 68963224) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine.

Molecular Properties

Compound Name2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine
PubChem CID68963224
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine
SMILESCOc1cccc(-c2cc(F)cc3c2OC(CCN)C3)c1OC
InChIInChI=1S/C18H20FNO3/c1-21-16-5-3-4-14(18(16)22-2)15-10-12(19)8-11-9-13(6-7-20)23-17(11)15/h3-5,8,10,13H,6-7,9,20H2,1-2H3
InChIKeyPHVDCJYUCBEFMX-UHFFFAOYSA-N
XLogP3.16
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine?
The IUPAC name of 2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine (CID 68963224) is 2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine.
What is the SMILES notation for 2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine?
The canonical SMILES for 2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine is COc1cccc(-c2cc(F)cc3c2OC(CCN)C3)c1OC.
What is the InChIKey of 2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine?
The InChIKey is PHVDCJYUCBEFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-21-16-5-3-4-14(18(16)22-2)15-10-12(19)8-11-9-13(6-7-20)23-17(11)15/h3-5,8,10,13H,6-7,9,20H2,1-2H3.
What are the key properties of 2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine?
2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine has a molecular weight of 317.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethanamine is sourced from PubChem (CID 68963224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).