2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile

C17H10ClFN2O2 — CID 67251786

IUPAC2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile
SMILESC[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(F)cc(C#N)c2C1=O
InChIInChI=1S/C17H10ClFN2O2/c1-9(10-2-4-12(18)5-3-10)21-16(22)14-7-13(19)6-11(8-20)15(14)17(21)23/h2-7,9H,1H3/t9-/m0/s1
InChIKeyAUBKVRYLWAVRSH-VIFPVBQESA-N
MW328.73 g/mol
LogP3.71
Rot. Bonds2

About 2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile

2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile (PubChem CID 67251786) has the molecular formula C17H10ClFN2O2 and a molecular weight of 328.73 g/mol. Its IUPAC name is 2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile.

Molecular Properties

Compound Name2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile
PubChem CID67251786
Molecular FormulaC17H10ClFN2O2
Molecular Weight328.73 g/mol
Exact Mass328.04
IUPAC Name2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile
SMILESC[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(F)cc(C#N)c2C1=O
InChIInChI=1S/C17H10ClFN2O2/c1-9(10-2-4-12(18)5-3-10)21-16(22)14-7-13(19)6-11(8-20)15(14)17(21)23/h2-7,9H,1H3/t9-/m0/s1
InChIKeyAUBKVRYLWAVRSH-VIFPVBQESA-N
XLogP3.71
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile?
The IUPAC name of 2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile (CID 67251786) is 2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile.
What is the SMILES notation for 2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile?
The canonical SMILES for 2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile is C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(F)cc(C#N)c2C1=O.
What is the InChIKey of 2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile?
The InChIKey is AUBKVRYLWAVRSH-VIFPVBQESA-N. The full InChI is InChI=1S/C17H10ClFN2O2/c1-9(10-2-4-12(18)5-3-10)21-16(22)14-7-13(19)6-11(8-20)15(14)17(21)23/h2-7,9H,1H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile?
2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile has a molecular weight of 328.73 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile is sourced from PubChem (CID 67251786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).