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

C17H17ClFNO2 — CID 68961728

IUPAC2-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine
SMILESCOc1cc2c(c(-c3ccc(F)c(Cl)c3)c1)OC(CCN)C2
InChIInChI=1S/C17H17ClFNO2/c1-21-13-7-11-6-12(4-5-20)22-17(11)14(9-13)10-2-3-16(19)15(18)8-10/h2-3,7-9,12H,4-6,20H2,1H3
InChIKeySHLPATVVRXUDCV-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.81
Rot. Bonds4

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

2-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine (PubChem CID 68961728) has the molecular formula C17H17ClFNO2 and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine.

Molecular Properties

Compound Name2-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine
PubChem CID68961728
Molecular FormulaC17H17ClFNO2
Molecular Weight321.78 g/mol
Exact Mass321.09
IUPAC Name2-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine
SMILESCOc1cc2c(c(-c3ccc(F)c(Cl)c3)c1)OC(CCN)C2
InChIInChI=1S/C17H17ClFNO2/c1-21-13-7-11-6-12(4-5-20)22-17(11)14(9-13)10-2-3-16(19)15(18)8-10/h2-3,7-9,12H,4-6,20H2,1H3
InChIKeySHLPATVVRXUDCV-UHFFFAOYSA-N
XLogP3.81
TPSA44.48 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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine?
The IUPAC name of 2-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine (CID 68961728) is 2-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine.
What is the SMILES notation for 2-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine?
The canonical SMILES for 2-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine is COc1cc2c(c(-c3ccc(F)c(Cl)c3)c1)OC(CCN)C2.
What is the InChIKey of 2-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine?
The InChIKey is SHLPATVVRXUDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO2/c1-21-13-7-11-6-12(4-5-20)22-17(11)14(9-13)10-2-3-16(19)15(18)8-10/h2-3,7-9,12H,4-6,20H2,1H3.
What are the key properties of 2-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine?
2-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine has a molecular weight of 321.78 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine is sourced from PubChem (CID 68961728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).