(3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine

C8H7BrFNO — CID 99454509

IUPAC(3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine
SMILESN[C@@H]1COc2cc(F)c(Br)cc21
InChIInChI=1S/C8H7BrFNO/c9-5-1-4-7(11)3-12-8(4)2-6(5)10/h1-2,7H,3,11H2/t7-/m1/s1
InChIKeyUDMDMXVIJMFYRG-SSDOTTSWSA-N
MW232.05 g/mol
LogP1.98
Rot. Bonds

About (3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine

(3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 99454509) has the molecular formula C8H7BrFNO and a molecular weight of 232.05 g/mol. Its IUPAC name is (3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name(3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine
PubChem CID99454509
Molecular FormulaC8H7BrFNO
Molecular Weight232.05 g/mol
Exact Mass230.97
IUPAC Name(3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine
SMILESN[C@@H]1COc2cc(F)c(Br)cc21
InChIInChI=1S/C8H7BrFNO/c9-5-1-4-7(11)3-12-8(4)2-6(5)10/h1-2,7H,3,11H2/t7-/m1/s1
InChIKeyUDMDMXVIJMFYRG-SSDOTTSWSA-N
XLogP1.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.05
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of (3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine (CID 99454509) is (3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for (3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for (3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine is N[C@@H]1COc2cc(F)c(Br)cc21.
What is the InChIKey of (3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is UDMDMXVIJMFYRG-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H7BrFNO/c9-5-1-4-7(11)3-12-8(4)2-6(5)10/h1-2,7H,3,11H2/t7-/m1/s1.
What are the key properties of (3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine?
(3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 232.05 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 99454509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).