2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine

C16H14ClF2NO — CID 68964034

IUPAC2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine
SMILESNCCC1Cc2cc(Cl)cc(-c3ccc(F)cc3F)c2O1
InChIInChI=1S/C16H14ClF2NO/c17-10-5-9-6-12(3-4-20)21-16(9)14(7-10)13-2-1-11(18)8-15(13)19/h1-2,5,7-8,12H,3-4,6,20H2
InChIKeyFENBUWADOOYCNJ-UHFFFAOYSA-N
MW309.74 g/mol
LogP3.94
Rot. Bonds3

About 2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine

2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine (PubChem CID 68964034) has the molecular formula C16H14ClF2NO and a molecular weight of 309.74 g/mol. Its IUPAC name is 2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine
PubChem CID68964034
Molecular FormulaC16H14ClF2NO
Molecular Weight309.74 g/mol
Exact Mass309.07
IUPAC Name2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine
SMILESNCCC1Cc2cc(Cl)cc(-c3ccc(F)cc3F)c2O1
InChIInChI=1S/C16H14ClF2NO/c17-10-5-9-6-12(3-4-20)21-16(9)14(7-10)13-2-1-11(18)8-15(13)19/h1-2,5,7-8,12H,3-4,6,20H2
InChIKeyFENBUWADOOYCNJ-UHFFFAOYSA-N
XLogP3.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.74
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine?
The IUPAC name of 2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine (CID 68964034) is 2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine.
What is the SMILES notation for 2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine?
The canonical SMILES for 2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine is NCCC1Cc2cc(Cl)cc(-c3ccc(F)cc3F)c2O1.
What is the InChIKey of 2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine?
The InChIKey is FENBUWADOOYCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2NO/c17-10-5-9-6-12(3-4-20)21-16(9)14(7-10)13-2-1-11(18)8-15(13)19/h1-2,5,7-8,12H,3-4,6,20H2.
What are the key properties of 2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine?
2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine has a molecular weight of 309.74 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-7-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]ethanamine is sourced from PubChem (CID 68964034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).