1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine

C12H13BrF3NO — CID 104541671

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
SMILESCNC(CC(F)(F)F)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C12H13BrF3NO/c1-17-10(6-12(14,15)16)9-5-8(13)4-7-2-3-18-11(7)9/h4-5,10,17H,2-3,6H2,1H3
InChIKeyPAGAZBXJJVWJDY-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.60
Rot. Bonds3

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine (PubChem CID 104541671) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
PubChem CID104541671
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
SMILESCNC(CC(F)(F)F)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C12H13BrF3NO/c1-17-10(6-12(14,15)16)9-5-8(13)4-7-2-3-18-11(7)9/h4-5,10,17H,2-3,6H2,1H3
InChIKeyPAGAZBXJJVWJDY-UHFFFAOYSA-N
XLogP3.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methylpentan-1-amine
CID 104541692
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
5-bromo-7-(1-chloro-2,2,2-trifluoroethyl)-2,3-dihydro-1-benzofuran
CID 104543460
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-4-methylpentan-1-amine
CID 104541854
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 104541674
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-cyclopropyl-N-ethylethanamine
CID 104541832
(1R)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)propan-1-ol
CID 104545355
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-bromo-5-fluorophenyl)-N-methylmethanamine
CID 104541688
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methylbutan-1-amine
CID 104541441
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(oxan-3-yl)methanamine
CID 104541616
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 104541765
5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran
CID 104543317

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine (CID 104541671) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine is CNC(CC(F)(F)F)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine?
The InChIKey is PAGAZBXJJVWJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-17-10(6-12(14,15)16)9-5-8(13)4-7-2-3-18-11(7)9/h4-5,10,17H,2-3,6H2,1H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine has a molecular weight of 324.14 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-N-methylpropan-1-amine is sourced from PubChem (CID 104541671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).