5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one

C16H10BrClF3NO — CID 11632807

IUPAC5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(Cl)cc(Br)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10BrClF3NO/c17-12-5-10-8-22(15(23)14(10)13(18)6-12)7-9-1-3-11(4-2-9)16(19,20)21/h1-6H,7-8H2
InChIKeyIJDIIQYDIPBWAC-UHFFFAOYSA-N
MW404.61 g/mol
LogP5.28
Rot. Bonds2

About 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one

5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 11632807) has the molecular formula C16H10BrClF3NO and a molecular weight of 404.61 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID11632807
Molecular FormulaC16H10BrClF3NO
Molecular Weight404.61 g/mol
Exact Mass402.96
IUPAC Name5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(Cl)cc(Br)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10BrClF3NO/c17-12-5-10-8-22(15(23)14(10)13(18)6-12)7-9-1-3-11(4-2-9)16(19,20)21/h1-6H,7-8H2
InChIKeyIJDIIQYDIPBWAC-UHFFFAOYSA-N
XLogP5.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.61
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Bromo-7-chloro-1-isoindolinone
CID 70805867
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
7-chloro-2-[(4-ethylphenyl)methyl]-5-fluoro-3H-isoindol-1-one
CID 57949344
5-bromo-2-[(5-chloro-2-fluorophenyl)methyl]-7-methyl-3H-isoindol-1-one
CID 57949420
7-chloro-5-fluoro-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 57949489
7-Chloro-5-ethyl-2-(4-trifluoromethyl-benzyl)-2,3-dihydro-isoindol-1-one
CID 57949529
7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
CID 57949737
7-Chloro-5-ethenyl-2-(4-fluoro-benzyl)-2,3-dihydro-isoindol 1-one
CID 67250406
2-(4-Bromo-2-chloro-5-fluorobenzyl)isoindole-1,3-dione
CID 67453982
N-[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-2-butenoyl]phenylmethyl]phthalimide
CID 86648069
2-[[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-but-2-enoyl]phenyl]methyl]isoindoline-1,3-dione
CID 86695996

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one (CID 11632807) is 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one is O=C1c2c(Cl)cc(Br)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is IJDIIQYDIPBWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClF3NO/c17-12-5-10-8-22(15(23)14(10)13(18)6-12)7-9-1-3-11(4-2-9)16(19,20)21/h1-6H,7-8H2.
What are the key properties of 5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
5-bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 404.61 g/mol, XLogP of 5.28, 2 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-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 11632807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).