1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone

C20H20BrF6N3O3S — CID 123159306

IUPAC1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone
SMILESCCOc1cc2cn(CC(=O)c3cc(Br)c(S(F)(F)(F)(F)F)cc3N)c(N)c2c(F)c1OCC
InChIInChI=1S/C20H20BrF6N3O3S/c1-3-32-15-5-10-8-30(20(29)17(10)18(22)19(15)33-4-2)9-14(31)11-6-12(21)16(7-13(11)28)34(23,24,25,26)27/h5-8H,3-4,9,28-29H2,1-2H3
InChIKeyJFVUPMNBUTUULM-UHFFFAOYSA-N
MW576.36 g/mol
LogP7.05
Rot. Bonds8

About 1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone

1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone (PubChem CID 123159306) has the molecular formula C20H20BrF6N3O3S and a molecular weight of 576.36 g/mol. Its IUPAC name is 1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone
PubChem CID123159306
Molecular FormulaC20H20BrF6N3O3S
Molecular Weight576.36 g/mol
Exact Mass575.03
IUPAC Name1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone
SMILESCCOc1cc2cn(CC(=O)c3cc(Br)c(S(F)(F)(F)(F)F)cc3N)c(N)c2c(F)c1OCC
InChIInChI=1S/C20H20BrF6N3O3S/c1-3-32-15-5-10-8-30(20(29)17(10)18(22)19(15)33-4-2)9-14(31)11-6-12(21)16(7-13(11)28)34(23,24,25,26)27/h5-8H,3-4,9,28-29H2,1-2H3
InChIKeyJFVUPMNBUTUULM-UHFFFAOYSA-N
XLogP7.05
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.36
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone
CID 91415977
CID 148723931
CID 148723931
2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid
CID 90760653
1-(2-amino-5-bromo-4-ethoxyphenyl)propan-1-one
CID 175263990
2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone
CID 91156226
methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate
CID 88891029
(2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone
CID 104662551
(1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine
CID 66510411
ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate
CID 171368276
3,4-diethoxy-2-fluoroaniline
CID 13454492
3,5-diamino-2-ethoxybenzoic acid
CID 69167951
5-bromo-1-[2-(2-ethoxyphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 63779260

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone?
The IUPAC name of 1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone (CID 123159306) is 1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone.
What is the SMILES notation for 1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone?
The canonical SMILES for 1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone is CCOc1cc2cn(CC(=O)c3cc(Br)c(S(F)(F)(F)(F)F)cc3N)c(N)c2c(F)c1OCC.
What is the InChIKey of 1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone?
The InChIKey is JFVUPMNBUTUULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF6N3O3S/c1-3-32-15-5-10-8-30(20(29)17(10)18(22)19(15)33-4-2)9-14(31)11-6-12(21)16(7-13(11)28)34(23,24,25,26)27/h5-8H,3-4,9,28-29H2,1-2H3.
What are the key properties of 1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone?
1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone has a molecular weight of 576.36 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone is sourced from PubChem (CID 123159306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).