1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone

C12H9BrF3NO — CID 21220347

IUPAC1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2cc(Br)ccc2C12CC2)C(F)(F)F
InChIInChI=1S/C12H9BrF3NO/c13-8-1-2-9-7(5-8)6-17(11(9)3-4-11)10(18)12(14,15)16/h1-2,5H,3-4,6H2
InChIKeyHBEZDRWPARRNOK-UHFFFAOYSA-N
MW320.11 g/mol
LogP3.34
Rot. Bonds

About 1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone

1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone (PubChem CID 21220347) has the molecular formula C12H9BrF3NO and a molecular weight of 320.11 g/mol. Its IUPAC name is 1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone
PubChem CID21220347
Molecular FormulaC12H9BrF3NO
Molecular Weight320.11 g/mol
Exact Mass318.98
IUPAC Name1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2cc(Br)ccc2C12CC2)C(F)(F)F
InChIInChI=1S/C12H9BrF3NO/c13-8-1-2-9-7(5-8)6-17(11(9)3-4-11)10(18)12(14,15)16/h1-2,5H,3-4,6H2
InChIKeyHBEZDRWPARRNOK-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone (CID 21220347) is 1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone is O=C(N1Cc2cc(Br)ccc2C12CC2)C(F)(F)F.
What is the InChIKey of 1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is HBEZDRWPARRNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO/c13-8-1-2-9-7(5-8)6-17(11(9)3-4-11)10(18)12(14,15)16/h1-2,5H,3-4,6H2.
What are the key properties of 1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone?
1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 320.11 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 21220347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).