N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine

C13H15BrFNO2 — CID 114376801

IUPACN-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
SMILESCCNCc1oc2c(Br)cc(F)cc2c1COC
InChIInChI=1S/C13H15BrFNO2/c1-3-16-6-12-10(7-17-2)9-4-8(15)5-11(14)13(9)18-12/h4-5,16H,3,6-7H2,1-2H3
InChIKeySTUHKACANMQZNK-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.59
Rot. Bonds5

About N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine

N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine (PubChem CID 114376801) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
PubChem CID114376801
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC NameN-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
SMILESCCNCc1oc2c(Br)cc(F)cc2c1COC
InChIInChI=1S/C13H15BrFNO2/c1-3-16-6-12-10(7-17-2)9-4-8(15)5-11(14)13(9)18-12/h4-5,16H,3,6-7H2,1-2H3
InChIKeySTUHKACANMQZNK-UHFFFAOYSA-N
XLogP3.59
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114376782
[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methanamine
CID 114376786
N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114376053
N-[[7-tert-butyl-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]ethanamine
CID 114375517
N-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376086
N-[[7-methoxy-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114375085
N-[[7-ethoxy-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114376491
N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 114376798
N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377589
N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzofuran-2-yl]methyl]ethanamine
CID 114376622
N-[[5-bromo-3-(methoxymethyl)-4,6-dimethyl-1-benzofuran-2-yl]methyl]ethanamine
CID 107727434
N-[(5-chloro-3-ethyl-7-fluoro-1-benzofuran-2-yl)methyl]ethanamine
CID 114267988

Frequently Asked Questions

What is the IUPAC name of N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine?
The IUPAC name of N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine (CID 114376801) is N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine is CCNCc1oc2c(Br)cc(F)cc2c1COC.
What is the InChIKey of N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine?
The InChIKey is STUHKACANMQZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-3-16-6-12-10(7-17-2)9-4-8(15)5-11(14)13(9)18-12/h4-5,16H,3,6-7H2,1-2H3.
What are the key properties of N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine?
N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine has a molecular weight of 316.17 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine is sourced from PubChem (CID 114376801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).