2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine

C14H19BrFNO2 — CID 80691015

IUPAC2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine
SMILESCOCC(Br)CN(C)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H19BrFNO2/c1-17(7-11(15)9-18-2)8-13-6-10-5-12(16)3-4-14(10)19-13/h3-5,11,13H,6-9H2,1-2H3
InChIKeyAGFAQEDHPMYRNW-UHFFFAOYSA-N
MW332.21 g/mol
LogP2.47
Rot. Bonds6

About 2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine

2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine (PubChem CID 80691015) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is 2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine
PubChem CID80691015
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Name2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine
SMILESCOCC(Br)CN(C)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H19BrFNO2/c1-17(7-11(15)9-18-2)8-13-6-10-5-12(16)3-4-14(10)19-13/h3-5,11,13H,6-9H2,1-2H3
InChIKeyAGFAQEDHPMYRNW-UHFFFAOYSA-N
XLogP2.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine?
The IUPAC name of 2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine (CID 80691015) is 2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine.
What is the SMILES notation for 2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine?
The canonical SMILES for 2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine is COCC(Br)CN(C)CC1Cc2cc(F)ccc2O1.
What is the InChIKey of 2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine?
The InChIKey is AGFAQEDHPMYRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-17(7-11(15)9-18-2)8-13-6-10-5-12(16)3-4-14(10)19-13/h3-5,11,13H,6-9H2,1-2H3.
What are the key properties of 2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine?
2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine has a molecular weight of 332.21 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine is sourced from PubChem (CID 80691015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).