3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile

C18H14ClFN2O — CID 67482763

IUPAC3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile
SMILESN#CCCC1c2cccc(Cl)c2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H14ClFN2O/c19-15-4-1-3-14-16(5-2-10-21)22(18(23)17(14)15)11-12-6-8-13(20)9-7-12/h1,3-4,6-9,16H,2,5,11H2
InChIKeyOJTMIJISHFXIAR-UHFFFAOYSA-N
MW328.77 g/mol
LogP4.48
Rot. Bonds4

About 3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile

3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile (PubChem CID 67482763) has the molecular formula C18H14ClFN2O and a molecular weight of 328.77 g/mol. Its IUPAC name is 3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile
PubChem CID67482763
Molecular FormulaC18H14ClFN2O
Molecular Weight328.77 g/mol
Exact Mass328.08
IUPAC Name3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile
SMILESN#CCCC1c2cccc(Cl)c2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H14ClFN2O/c19-15-4-1-3-14-16(5-2-10-21)22(18(23)17(14)15)11-12-6-8-13(20)9-7-12/h1,3-4,6-9,16H,2,5,11H2
InChIKeyOJTMIJISHFXIAR-UHFFFAOYSA-N
XLogP4.48
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile?
The IUPAC name of 3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile (CID 67482763) is 3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile is N#CCCC1c2cccc(Cl)c2C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile?
The InChIKey is OJTMIJISHFXIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O/c19-15-4-1-3-14-16(5-2-10-21)22(18(23)17(14)15)11-12-6-8-13(20)9-7-12/h1,3-4,6-9,16H,2,5,11H2.
What are the key properties of 3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile?
3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile has a molecular weight of 328.77 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile is sourced from PubChem (CID 67482763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).