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

C17H13F4NO2S — CID 178073603

IUPAC2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one
SMILESCc1cc(F)c(N2Cc3ccccc3C2=O)cc1[S@](=O)CC(F)(F)F
InChIInChI=1S/C17H13F4NO2S/c1-10-6-13(18)14(7-15(10)25(24)9-17(19,20)21)22-8-11-4-2-3-5-12(11)16(22)23/h2-7H,8-9H2,1H3/t25-/m1/s1
InChIKeyVJKDCCIZYYWIOI-RUZDIDTESA-N
MW371.36 g/mol
LogP3.96
Rot. Bonds3

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

2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one (PubChem CID 178073603) has the molecular formula C17H13F4NO2S and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one
PubChem CID178073603
Molecular FormulaC17H13F4NO2S
Molecular Weight371.36 g/mol
Exact Mass371.06
IUPAC Name2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one
SMILESCc1cc(F)c(N2Cc3ccccc3C2=O)cc1[S@](=O)CC(F)(F)F
InChIInChI=1S/C17H13F4NO2S/c1-10-6-13(18)14(7-15(10)25(24)9-17(19,20)21)22-8-11-4-2-3-5-12(11)16(22)23/h2-7H,8-9H2,1H3/t25-/m1/s1
InChIKeyVJKDCCIZYYWIOI-RUZDIDTESA-N
XLogP3.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one
CID 146271200
1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 88989974
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one
CID 71510619
2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one
CID 167421227
2-(4-methylphenyl)-3H-isoindol-1-one
CID 2836108
2-(2,3-dichlorophenyl)-3H-isoindol-1-one
CID 842632
4,5-dichloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole
CID 86644441
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]imino-3-(2-fluoropropyl)-1,3-thiazolidin-4-one
CID 161004945
2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 90160016
ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate
CID 162400173
2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one
CID 66606460
2-(1-methylindol-5-yl)-3H-isoindol-1-one
CID 59543218

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one (CID 178073603) is 2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one is Cc1cc(F)c(N2Cc3ccccc3C2=O)cc1[S@](=O)CC(F)(F)F.
What is the InChIKey of 2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one?
The InChIKey is VJKDCCIZYYWIOI-RUZDIDTESA-N. The full InChI is InChI=1S/C17H13F4NO2S/c1-10-6-13(18)14(7-15(10)25(24)9-17(19,20)21)22-8-11-4-2-3-5-12(11)16(22)23/h2-7H,8-9H2,1H3/t25-/m1/s1.
What are the key properties of 2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one?
2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one has a molecular weight of 371.36 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 178073603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).