4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline

C16H15F2NO2 — CID 114839479

IUPAC4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCC2Cc3cc(F)ccc3O2)ccc1F
InChIInChI=1S/C16H15F2NO2/c1-20-16-8-12(3-4-14(16)18)19-9-13-7-10-6-11(17)2-5-15(10)21-13/h2-6,8,13,19H,7,9H2,1H3
InChIKeyLRGMGHNTTQUXHR-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.39
Rot. Bonds4

About 4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline

4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline (PubChem CID 114839479) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline
PubChem CID114839479
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCC2Cc3cc(F)ccc3O2)ccc1F
InChIInChI=1S/C16H15F2NO2/c1-20-16-8-12(3-4-14(16)18)19-9-13-7-10-6-11(17)2-5-15(10)21-13/h2-6,8,13,19H,7,9H2,1H3
InChIKeyLRGMGHNTTQUXHR-UHFFFAOYSA-N
XLogP3.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline?
The IUPAC name of 4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline (CID 114839479) is 4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline.
What is the SMILES notation for 4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline?
The canonical SMILES for 4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline is COc1cc(NCC2Cc3cc(F)ccc3O2)ccc1F.
What is the InChIKey of 4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline?
The InChIKey is LRGMGHNTTQUXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-20-16-8-12(3-4-14(16)18)19-9-13-7-10-6-11(17)2-5-15(10)21-13/h2-6,8,13,19H,7,9H2,1H3.
What are the key properties of 4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline?
4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline has a molecular weight of 291.30 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline is sourced from PubChem (CID 114839479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).