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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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).