N-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline

C23H21ClFNO2 — CID 69260284

IUPACN-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline
SMILESCOc1ccc(Cl)cc1-c1cc(F)cc2c1OC(CCNc1ccccc1)C2
InChIInChI=1S/C23H21ClFNO2/c1-27-22-8-7-16(24)13-20(22)21-14-17(25)11-15-12-19(28-23(15)21)9-10-26-18-5-3-2-4-6-18/h2-8,11,13-14,19,26H,9-10,12H2,1H3
InChIKeyXPDGOPVWUVEAKZ-UHFFFAOYSA-N
MW397.88 g/mol
LogP5.96
Rot. Bonds6

About N-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline

N-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline (PubChem CID 69260284) has the molecular formula C23H21ClFNO2 and a molecular weight of 397.88 g/mol. Its IUPAC name is N-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline.

Molecular Properties

Compound NameN-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline
PubChem CID69260284
Molecular FormulaC23H21ClFNO2
Molecular Weight397.88 g/mol
Exact Mass397.12
IUPAC NameN-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline
SMILESCOc1ccc(Cl)cc1-c1cc(F)cc2c1OC(CCNc1ccccc1)C2
InChIInChI=1S/C23H21ClFNO2/c1-27-22-8-7-16(24)13-20(22)21-14-17(25)11-15-12-19(28-23(15)21)9-10-26-18-5-3-2-4-6-18/h2-8,11,13-14,19,26H,9-10,12H2,1H3
InChIKeyXPDGOPVWUVEAKZ-UHFFFAOYSA-N
XLogP5.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline?
The IUPAC name of N-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline (CID 69260284) is N-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline.
What is the SMILES notation for N-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline?
The canonical SMILES for N-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline is COc1ccc(Cl)cc1-c1cc(F)cc2c1OC(CCNc1ccccc1)C2.
What is the InChIKey of N-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline?
The InChIKey is XPDGOPVWUVEAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO2/c1-27-22-8-7-16(24)13-20(22)21-14-17(25)11-15-12-19(28-23(15)21)9-10-26-18-5-3-2-4-6-18/h2-8,11,13-14,19,26H,9-10,12H2,1H3.
What are the key properties of N-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline?
N-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline has a molecular weight of 397.88 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]ethyl]aniline is sourced from PubChem (CID 69260284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).