[2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine

C16H13BrFNO2 — CID 62451481

IUPAC[2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine
SMILESNCc1c(COc2ccc(F)cc2Br)oc2ccccc12
InChIInChI=1S/C16H13BrFNO2/c17-13-7-10(18)5-6-15(13)20-9-16-12(8-19)11-3-1-2-4-14(11)21-16/h1-7H,8-9,19H2
InChIKeyWEKMAYHPEMSGSE-UHFFFAOYSA-N
MW350.19 g/mol
LogP4.37
Rot. Bonds4

About [2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine

[2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine (PubChem CID 62451481) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is [2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine.

Molecular Properties

Compound Name[2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine
PubChem CID62451481
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name[2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine
SMILESNCc1c(COc2ccc(F)cc2Br)oc2ccccc12
InChIInChI=1S/C16H13BrFNO2/c17-13-7-10(18)5-6-15(13)20-9-16-12(8-19)11-3-1-2-4-14(11)21-16/h1-7H,8-9,19H2
InChIKeyWEKMAYHPEMSGSE-UHFFFAOYSA-N
XLogP4.37
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine?
The IUPAC name of [2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine (CID 62451481) is [2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine.
What is the SMILES notation for [2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine?
The canonical SMILES for [2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine is NCc1c(COc2ccc(F)cc2Br)oc2ccccc12.
What is the InChIKey of [2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine?
The InChIKey is WEKMAYHPEMSGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c17-13-7-10(18)5-6-15(13)20-9-16-12(8-19)11-3-1-2-4-14(11)21-16/h1-7H,8-9,19H2.
What are the key properties of [2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine?
[2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine has a molecular weight of 350.19 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-4-fluorophenoxy)methyl]-1-benzofuran-3-yl]methanamine is sourced from PubChem (CID 62451481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).