3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol

C12H14BrF2NO2 — CID 114093471

IUPAC3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol
SMILESOC(CNCC1Cc2cc(Br)ccc2O1)C(F)F
InChIInChI=1S/C12H14BrF2NO2/c13-8-1-2-11-7(3-8)4-9(18-11)5-16-6-10(17)12(14)15/h1-3,9-10,12,16-17H,4-6H2
InChIKeyZDBWBJHKZKXAOL-UHFFFAOYSA-N
MW322.15 g/mol
LogP1.97
Rot. Bonds5

About 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol

3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol (PubChem CID 114093471) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol
PubChem CID114093471
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC Name3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol
SMILESOC(CNCC1Cc2cc(Br)ccc2O1)C(F)F
InChIInChI=1S/C12H14BrF2NO2/c13-8-1-2-11-7(3-8)4-9(18-11)5-16-6-10(17)12(14)15/h1-3,9-10,12,16-17H,4-6H2
InChIKeyZDBWBJHKZKXAOL-UHFFFAOYSA-N
XLogP1.97
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol
CID 66391841
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 66393927
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293881
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide
CID 66393370
[(2R)-5-bromo-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 86326706
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 106899706
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine
CID 66392786
1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66394154
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-fluoroaniline
CID 66392578
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 66393376
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760212
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-ethoxymethanamine
CID 66392429

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol (CID 114093471) is 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol is OC(CNCC1Cc2cc(Br)ccc2O1)C(F)F.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol?
The InChIKey is ZDBWBJHKZKXAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c13-8-1-2-11-7(3-8)4-9(18-11)5-16-6-10(17)12(14)15/h1-3,9-10,12,16-17H,4-6H2.
What are the key properties of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol?
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol has a molecular weight of 322.15 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 114093471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).