1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane

C17H25BrFNO — CID 177232062

IUPAC1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane
SMILESCC.CC.FCC1CN(Cc2cc3cc(Br)ccc3o2)C1
InChIInChI=1S/C13H13BrFNO.2C2H6/c14-11-1-2-13-10(3-11)4-12(17-13)8-16-6-9(5-15)7-16;2*1-2/h1-4,9H,5-8H2;2*1-2H3
InChIKeyRWNVGLJDEKOFER-UHFFFAOYSA-N
MW358.30 g/mol
LogP5.65
Rot. Bonds3

About 1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane

1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane (PubChem CID 177232062) has the molecular formula C17H25BrFNO and a molecular weight of 358.30 g/mol. Its IUPAC name is 1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane.

Molecular Properties

Compound Name1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane
PubChem CID177232062
Molecular FormulaC17H25BrFNO
Molecular Weight358.30 g/mol
Exact Mass357.11
IUPAC Name1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane
SMILESCC.CC.FCC1CN(Cc2cc3cc(Br)ccc3o2)C1
InChIInChI=1S/C13H13BrFNO.2C2H6/c14-11-1-2-13-10(3-11)4-12(17-13)8-16-6-9(5-15)7-16;2*1-2/h1-4,9H,5-8H2;2*1-2H3
InChIKeyRWNVGLJDEKOFER-UHFFFAOYSA-N
XLogP5.65
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.30
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane?
The IUPAC name of 1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane (CID 177232062) is 1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane.
What is the SMILES notation for 1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane?
The canonical SMILES for 1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane is CC.CC.FCC1CN(Cc2cc3cc(Br)ccc3o2)C1.
What is the InChIKey of 1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane?
The InChIKey is RWNVGLJDEKOFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO.2C2H6/c14-11-1-2-13-10(3-11)4-12(17-13)8-16-6-9(5-15)7-16;2*1-2/h1-4,9H,5-8H2;2*1-2H3.
What are the key properties of 1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane?
1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane has a molecular weight of 358.30 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-1-benzofuran-2-yl)methyl]-3-(fluoromethyl)azetidine;ethane is sourced from PubChem (CID 177232062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).