N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine

C17H16Cl2FNO — CID 11450650

IUPACN-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine
SMILESCCNCC1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C17H16Cl2FNO/c1-2-21-9-12-7-10-6-11(20)8-13(17(10)22-12)16-14(18)4-3-5-15(16)19/h3-6,8,12,21H,2,7,9H2,1H3
InChIKeyBJULWXQFVQXNQV-UHFFFAOYSA-N
MW340.23 g/mol
LogP4.71
Rot. Bonds4

About N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine

N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine (PubChem CID 11450650) has the molecular formula C17H16Cl2FNO and a molecular weight of 340.23 g/mol. Its IUPAC name is N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine
PubChem CID11450650
Molecular FormulaC17H16Cl2FNO
Molecular Weight340.23 g/mol
Exact Mass339.06
IUPAC NameN-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine
SMILESCCNCC1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C17H16Cl2FNO/c1-2-21-9-12-7-10-6-11(20)8-13(17(10)22-12)16-14(18)4-3-5-15(16)19/h3-6,8,12,21H,2,7,9H2,1H3
InChIKeyBJULWXQFVQXNQV-UHFFFAOYSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine?
The IUPAC name of N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine (CID 11450650) is N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine is CCNCC1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine?
The InChIKey is BJULWXQFVQXNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FNO/c1-2-21-9-12-7-10-6-11(20)8-13(17(10)22-12)16-14(18)4-3-5-15(16)19/h3-6,8,12,21H,2,7,9H2,1H3.
What are the key properties of N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine?
N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine has a molecular weight of 340.23 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine is sourced from PubChem (CID 11450650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).