1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine

C17H17ClFNO2 — CID 68961726

IUPAC1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine
SMILESCNCC1Cc2cc(OC)cc(-c3ccc(F)c(Cl)c3)c2O1
InChIInChI=1S/C17H17ClFNO2/c1-20-9-13-6-11-5-12(21-2)8-14(17(11)22-13)10-3-4-16(19)15(18)7-10/h3-5,7-8,13,20H,6,9H2,1-2H3
InChIKeyHESDVBVPOGIYBL-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.68
Rot. Bonds4

About 1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine

1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine (PubChem CID 68961726) has the molecular formula C17H17ClFNO2 and a molecular weight of 321.78 g/mol. Its IUPAC name is 1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine
PubChem CID68961726
Molecular FormulaC17H17ClFNO2
Molecular Weight321.78 g/mol
Exact Mass321.09
IUPAC Name1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine
SMILESCNCC1Cc2cc(OC)cc(-c3ccc(F)c(Cl)c3)c2O1
InChIInChI=1S/C17H17ClFNO2/c1-20-9-13-6-11-5-12(21-2)8-14(17(11)22-13)10-3-4-16(19)15(18)7-10/h3-5,7-8,13,20H,6,9H2,1-2H3
InChIKeyHESDVBVPOGIYBL-UHFFFAOYSA-N
XLogP3.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine (CID 68961726) is 1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine is CNCC1Cc2cc(OC)cc(-c3ccc(F)c(Cl)c3)c2O1.
What is the InChIKey of 1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine?
The InChIKey is HESDVBVPOGIYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO2/c1-20-9-13-6-11-5-12(21-2)8-14(17(11)22-13)10-3-4-16(19)15(18)7-10/h3-5,7-8,13,20H,6,9H2,1-2H3.
What are the key properties of 1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine?
1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine has a molecular weight of 321.78 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine is sourced from PubChem (CID 68961726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).