5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one

C11H8BrClF3NO — CID 130406400

IUPAC5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one
SMILESC[C@H](N1Cc2cc(Br)cc(Cl)c2C1=O)C(F)(F)F
InChIInChI=1S/C11H8BrClF3NO/c1-5(11(14,15)16)17-4-6-2-7(12)3-8(13)9(6)10(17)18/h2-3,5H,4H2,1H3/t5-/m0/s1
InChIKeyPSAYTZHPESRBMY-YFKPBYRVSA-N
MW342.54 g/mol
LogP4.01
Rot. Bonds1

About 5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one

5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one (PubChem CID 130406400) has the molecular formula C11H8BrClF3NO and a molecular weight of 342.54 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one
PubChem CID130406400
Molecular FormulaC11H8BrClF3NO
Molecular Weight342.54 g/mol
Exact Mass340.94
IUPAC Name5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one
SMILESC[C@H](N1Cc2cc(Br)cc(Cl)c2C1=O)C(F)(F)F
InChIInChI=1S/C11H8BrClF3NO/c1-5(11(14,15)16)17-4-6-2-7(12)3-8(13)9(6)10(17)18/h2-3,5H,4H2,1H3/t5-/m0/s1
InChIKeyPSAYTZHPESRBMY-YFKPBYRVSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

5-Bromo-7-chloro-1-isoindolinone
CID 70805867
5-Bromo-7-chloro-2-(4-trifluoromethyl-benzyl)-2,3-dihydro-isoindol-1-one
CID 11632807
5-bromo-2-(1,2-difluoropropan-2-yl)-3H-isoindol-1-one
CID 23158309
5-bromo-2-(1,3-difluoropropan-2-yl)-3H-isoindol-1-one
CID 23158317
5-Bromo-7-chloro-2-[(4,4-difluorocyclohexyl)methyl]isoindolin-1-one
CID 57672257
5-Bromo-7-chloro-2-(4-fluoro-benzyl)-2,3-dihydro-isoindol-1-one
CID 57949287
5-bromo-2-[(5-chloro-2-fluorophenyl)methyl]-7-methyl-3H-isoindol-1-one
CID 57949420
4-bromo-2-chloro-N,N-diethyl-6-fluorobenzamide
CID 59725695
7-chloro-2-cyclopropyl-5-fluoro-3-methyl-3H-isoindol-1-one
CID 67251506
1-(4-Bromo-2-chloro-5-fluorobenzoyl)pyrrolidine
CID 67278263
2-(4-Bromo-2-chloro-5-fluorobenzyl)isoindole-1,3-dione
CID 67453982
5-Bromo-6-fluoro-2-isopropylisoindolin-1-one
CID 86722852

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one (CID 130406400) is 5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one is C[C@H](N1Cc2cc(Br)cc(Cl)c2C1=O)C(F)(F)F.
What is the InChIKey of 5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one?
The InChIKey is PSAYTZHPESRBMY-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H8BrClF3NO/c1-5(11(14,15)16)17-4-6-2-7(12)3-8(13)9(6)10(17)18/h2-3,5H,4H2,1H3/t5-/m0/s1.
What are the key properties of 5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one?
5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one has a molecular weight of 342.54 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 130406400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).