5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one

C17H13F4NO2 — CID 142690861

IUPAC5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one
SMILESC[C@@H](c1ccc(OC(F)(F)F)cc1)N1Cc2cc(F)ccc2C1=O
InChIInChI=1S/C17H13F4NO2/c1-10(11-2-5-14(6-3-11)24-17(19,20)21)22-9-12-8-13(18)4-7-15(12)16(22)23/h2-8,10H,9H2,1H3/t10-/m0/s1
InChIKeyLARBPPAVPRLYEN-JTQLQIEISA-N
MW339.29 g/mol
LogP4.44
Rot. Bonds3

About 5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one

5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one (PubChem CID 142690861) has the molecular formula C17H13F4NO2 and a molecular weight of 339.29 g/mol. Its IUPAC name is 5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one
PubChem CID142690861
Molecular FormulaC17H13F4NO2
Molecular Weight339.29 g/mol
Exact Mass339.09
IUPAC Name5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one
SMILESC[C@@H](c1ccc(OC(F)(F)F)cc1)N1Cc2cc(F)ccc2C1=O
InChIInChI=1S/C17H13F4NO2/c1-10(11-2-5-14(6-3-11)24-17(19,20)21)22-9-12-8-13(18)4-7-15(12)16(22)23/h2-8,10H,9H2,1H3/t10-/m0/s1
InChIKeyLARBPPAVPRLYEN-JTQLQIEISA-N
XLogP4.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one
CID 172605277
7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one
CID 70953797
5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one
CID 156820789
2-[(1S)-1-(3-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide
CID 164736196
2-[1-(4-fluorophenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537714
2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one
CID 67252332
(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one
CID 66857713
2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one
CID 45484388
2-methyl-6-(trifluoromethoxy)-3H-isoindol-1-one
CID 71177037
(1S)-1-[4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 86346348
3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione
CID 52932330
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one?
The IUPAC name of 5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one (CID 142690861) is 5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one is C[C@@H](c1ccc(OC(F)(F)F)cc1)N1Cc2cc(F)ccc2C1=O.
What is the InChIKey of 5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one?
The InChIKey is LARBPPAVPRLYEN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13F4NO2/c1-10(11-2-5-14(6-3-11)24-17(19,20)21)22-9-12-8-13(18)4-7-15(12)16(22)23/h2-8,10H,9H2,1H3/t10-/m0/s1.
What are the key properties of 5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one?
5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one has a molecular weight of 339.29 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 142690861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).