1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

C12H7BrF6O2 — CID 103309448

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(c1cc(Br)cc2c1OCC2)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7BrF6O2/c13-6-3-5-1-2-21-9(5)7(4-6)8(20)10(11(14,15)16)12(17,18)19/h3-4,10H,1-2H2
InChIKeyXKRPTGLZKDWYPM-UHFFFAOYSA-N
MW377.08 g/mol
LogP4.31
Rot. Bonds2

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (PubChem CID 103309448) has the molecular formula C12H7BrF6O2 and a molecular weight of 377.08 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
PubChem CID103309448
Molecular FormulaC12H7BrF6O2
Molecular Weight377.08 g/mol
Exact Mass375.95
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(c1cc(Br)cc2c1OCC2)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7BrF6O2/c13-6-3-5-1-2-21-9(5)7(4-6)8(20)10(11(14,15)16)12(17,18)19/h3-4,10H,1-2H2
InChIKeyXKRPTGLZKDWYPM-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 2821775
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one
CID 104541228
(2-amino-5-fluorophenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 104544248
5-bromo-7-(1-chloro-2,2,2-trifluoroethyl)-2,3-dihydro-1-benzofuran
CID 104543460
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-3-yl)methanone
CID 104541332
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107874214
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106892614
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3,5-dibromophenyl)methanol
CID 107980780
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 104702462
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxolan-2-yl)propan-1-one
CID 104541335
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 104541247

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (CID 103309448) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is O=C(c1cc(Br)cc2c1OCC2)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The InChIKey is XKRPTGLZKDWYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF6O2/c13-6-3-5-1-2-21-9(5)7(4-6)8(20)10(11(14,15)16)12(17,18)19/h3-4,10H,1-2H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one has a molecular weight of 377.08 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 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-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103309448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).