2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione

C17H13F2NO3 — CID 118168964

IUPAC2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1ccccc1OC(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13F2NO3/c1-10(11-6-4-5-9-14(11)23-17(18)19)20-15(21)12-7-2-3-8-13(12)16(20)22/h2-10,17H,1H3/t10-/m0/s1
InChIKeyLRVAKFKUNAJZQE-JTQLQIEISA-N
MW317.29 g/mol
LogP3.65
Rot. Bonds4

About 2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione

2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione (PubChem CID 118168964) has the molecular formula C17H13F2NO3 and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione
PubChem CID118168964
Molecular FormulaC17H13F2NO3
Molecular Weight317.29 g/mol
Exact Mass317.09
IUPAC Name2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1ccccc1OC(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13F2NO3/c1-10(11-6-4-5-9-14(11)23-17(18)19)20-15(21)12-7-2-3-8-13(12)16(20)22/h2-10,17H,1H3/t10-/m0/s1
InChIKeyLRVAKFKUNAJZQE-JTQLQIEISA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid
CID 65072099
1-[2-(difluoromethoxy)phenyl]-2-methylpropan-1-ol
CID 63894804
1-(1-chloroethyl)-2-(difluoromethoxy)benzene
CID 43114935
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
(1S)-1-[2-(difluoromethoxy)phenyl]propan-1-ol
CID 78930737
CID 163871249
CID 163871249
1-[2-(difluoromethoxy)phenyl]-3-methylbutan-1-ol
CID 63893645
methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate
CID 62395965
2-[3-(difluoromethoxy)-2-fluorophenyl]isoindole-1,3-dione
CID 168519425
1-[1-[2-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499370
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 55540035
2-[1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]acetic acid
CID 65069833

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione (CID 118168964) is 2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione is C[C@@H](c1ccccc1OC(F)F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is LRVAKFKUNAJZQE-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13F2NO3/c1-10(11-6-4-5-9-14(11)23-17(18)19)20-15(21)12-7-2-3-8-13(12)16(20)22/h2-10,17H,1H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione?
2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 317.29 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 118168964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).