2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one

C17H13F4NOS — CID 146271200

IUPAC2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one
SMILESCC1=CC(=C(C=C1SCC(F)(F)F)N2CC3=CC=CC=C3C2=O)F
InChIInChI=1S/C17H13F4NOS/c1-10-6-13(18)14(7-15(10)24-9-17(19,20)21)22-8-11-4-2-3-5-12(11)16(22)23/h2-7H,8-9H2,1H3
InChIKeyXAUCTQPQVOYBQQ-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.60
Rot. Bonds3

About 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one

2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one (PubChem CID 146271200) has the molecular formula C17H13F4NOS and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one
PubChem CID146271200
Molecular FormulaC17H13F4NOS
Molecular Weight355.40 g/mol
Exact Mass355.07
IUPAC Name2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one
SMILESCC1=CC(=C(C=C1SCC(F)(F)F)N2CC3=CC=CC=C3C2=O)F
InChIInChI=1S/C17H13F4NOS/c1-10-6-13(18)14(7-15(10)24-9-17(19,20)21)22-8-11-4-2-3-5-12(11)16(22)23/h2-7H,8-9H2,1H3
InChIKeyXAUCTQPQVOYBQQ-UHFFFAOYSA-N
XLogP4.60
TPSA45.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity472

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-[(3-oxo-2-phenyl-2,3-dihydro-1H-isoindol-1-yl)sulfanyl]acetamide
CID 3782612
3-(4-Fluorophenyl)-N-[3-(methylsulfanyl)phenyl]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamide
CID 16022518
2,3-Dihydroindol-1-yl-[2-(2-methoxyethylsulfanyl)phenyl]methanone
CID 2218455
N-(4-methylphenyl)-N-[(3-oxobenzo[b]thiophen-2-ylidene)methyl]acetamide
CID 786560
N-(4-methylphenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
CID 3784411
N,N-dimethyl-2-[(3-oxo-2-phenyl-2,3-dihydro-1H-isoindol-1-yl)sulfanyl]acetamide
CID 5177094
(Z)-N-(3,4-dimethylphenyl)-N-((3-oxobenzo[b]thiophen-2(3H)-ylidene)methyl)acetamide
CID 744708
N-(4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
CID 786562
2,3-Dihydroindol-1-yl-(2-ethylsulfanylphenyl)methanone
CID 971268
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 7254796
N-(2,4-difluorophenyl)-N-(4-(1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-carboxamide
CID 16833478
2-(2-methylsulfanylphenyl)-3H-isoindol-1-one
CID 11807255

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one (CID 146271200) is 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one is CC1=CC(=C(C=C1SCC(F)(F)F)N2CC3=CC=CC=C3C2=O)F.
What is the InChIKey of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one?
The InChIKey is XAUCTQPQVOYBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4NOS/c1-10-6-13(18)14(7-15(10)24-9-17(19,20)21)22-8-11-4-2-3-5-12(11)16(22)23/h2-7H,8-9H2,1H3.
What are the key properties of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one?
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one has a molecular weight of 355.40 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 146271200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).