4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione

C16H8F4N2O4 — CID 10642764

IUPAC4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1ccc([N+](=O)[O-])cc1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
InChIInChI=1S/C16H8F4N2O4/c1-6(7-2-4-8(5-3-7)22(25)26)21-15(23)9-10(16(21)24)12(18)14(20)13(19)11(9)17/h2-6H,1H3/t6-/m0/s1
InChIKeyLMPBCAWBSORYSZ-LURJTMIESA-N
MW368.24 g/mol
LogP3.51
Rot. Bonds3

About 4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione

4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione (PubChem CID 10642764) has the molecular formula C16H8F4N2O4 and a molecular weight of 368.24 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione
PubChem CID10642764
Molecular FormulaC16H8F4N2O4
Molecular Weight368.24 g/mol
Exact Mass368.04
IUPAC Name4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1ccc([N+](=O)[O-])cc1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
InChIInChI=1S/C16H8F4N2O4/c1-6(7-2-4-8(5-3-7)22(25)26)21-15(23)9-10(16(21)24)12(18)14(20)13(19)11(9)17/h2-6H,1H3/t6-/m0/s1
InChIKeyLMPBCAWBSORYSZ-LURJTMIESA-N
XLogP3.51
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione (CID 10642764) is 4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione is C[C@@H](c1ccc([N+](=O)[O-])cc1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione?
The InChIKey is LMPBCAWBSORYSZ-LURJTMIESA-N. The full InChI is InChI=1S/C16H8F4N2O4/c1-6(7-2-4-8(5-3-7)22(25)26)21-15(23)9-10(16(21)24)12(18)14(20)13(19)11(9)17/h2-6H,1H3/t6-/m0/s1.
What are the key properties of 4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione?
4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione has a molecular weight of 368.24 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 10642764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).