2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione

C16H15F4NO2 — CID 12043697

IUPAC2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione
SMILESC[C@H](C1CCCCC1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
InChIInChI=1S/C16H15F4NO2/c1-7(8-5-3-2-4-6-8)21-15(22)9-10(16(21)23)12(18)14(20)13(19)11(9)17/h7-8H,2-6H2,1H3/t7-/m1/s1
InChIKeyOAJRZWJPYGFQRQ-SSDOTTSWSA-N
MW329.29 g/mol
LogP3.81
Rot. Bonds2

About 2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione

2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione (PubChem CID 12043697) has the molecular formula C16H15F4NO2 and a molecular weight of 329.29 g/mol. Its IUPAC name is 2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione
PubChem CID12043697
Molecular FormulaC16H15F4NO2
Molecular Weight329.29 g/mol
Exact Mass329.10
IUPAC Name2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione
SMILESC[C@H](C1CCCCC1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
InChIInChI=1S/C16H15F4NO2/c1-7(8-5-3-2-4-6-8)21-15(22)9-10(16(21)23)12(18)14(20)13(19)11(9)17/h7-8H,2-6H2,1H3/t7-/m1/s1
InChIKeyOAJRZWJPYGFQRQ-SSDOTTSWSA-N
XLogP3.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione?
The IUPAC name of 2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione (CID 12043697) is 2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione is C[C@H](C1CCCCC1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O.
What is the InChIKey of 2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione?
The InChIKey is OAJRZWJPYGFQRQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C16H15F4NO2/c1-7(8-5-3-2-4-6-8)21-15(22)9-10(16(21)23)12(18)14(20)13(19)11(9)17/h7-8H,2-6H2,1H3/t7-/m1/s1.
What are the key properties of 2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione?
2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione has a molecular weight of 329.29 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-cyclohexylethyl]-4,5,6,7-tetrafluoroisoindole-1,3-dione is sourced from PubChem (CID 12043697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).