N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine

C15H19BrFNO2 — CID 114377589

IUPACN-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
SMILESCOCc1c(CNCC(C)C)oc2cc(F)c(Br)cc12
InChIInChI=1S/C15H19BrFNO2/c1-9(2)6-18-7-15-11(8-19-3)10-4-12(16)13(17)5-14(10)20-15/h4-5,9,18H,6-8H2,1-3H3
InChIKeySZTCAQQTUFJLOD-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.23
Rot. Bonds6

About N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine

N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 114377589) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID114377589
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC NameN-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
SMILESCOCc1c(CNCC(C)C)oc2cc(F)c(Br)cc12
InChIInChI=1S/C15H19BrFNO2/c1-9(2)6-18-7-15-11(8-19-3)10-4-12(16)13(17)5-14(10)20-15/h4-5,9,18H,6-8H2,1-3H3
InChIKeySZTCAQQTUFJLOD-UHFFFAOYSA-N
XLogP4.23
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine (CID 114377589) is N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine is COCc1c(CNCC(C)C)oc2cc(F)c(Br)cc12.
What is the InChIKey of N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is SZTCAQQTUFJLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-9(2)6-18-7-15-11(8-19-3)10-4-12(16)13(17)5-14(10)20-15/h4-5,9,18H,6-8H2,1-3H3.
What are the key properties of N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 344.22 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114377589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).