2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile

C20H18FIN2O2 — CID 66924441

IUPAC2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile
SMILESN#Cc1c(F)cccc1OCC1CCN(C(=O)c2cccc(I)c2)CC1
InChIInChI=1S/C20H18FIN2O2/c21-18-5-2-6-19(17(18)12-23)26-13-14-7-9-24(10-8-14)20(25)15-3-1-4-16(22)11-15/h1-6,11,14H,7-10,13H2
InChIKeyZPTYKJYHFOZQHO-UHFFFAOYSA-N
MW464.28 g/mol
LogP4.23
Rot. Bonds4

About 2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile

2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile (PubChem CID 66924441) has the molecular formula C20H18FIN2O2 and a molecular weight of 464.28 g/mol. Its IUPAC name is 2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile
PubChem CID66924441
Molecular FormulaC20H18FIN2O2
Molecular Weight464.28 g/mol
Exact Mass464.04
IUPAC Name2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile
SMILESN#Cc1c(F)cccc1OCC1CCN(C(=O)c2cccc(I)c2)CC1
InChIInChI=1S/C20H18FIN2O2/c21-18-5-2-6-19(17(18)12-23)26-13-14-7-9-24(10-8-14)20(25)15-3-1-4-16(22)11-15/h1-6,11,14H,7-10,13H2
InChIKeyZPTYKJYHFOZQHO-UHFFFAOYSA-N
XLogP4.23
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.28
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile?
The IUPAC name of 2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile (CID 66924441) is 2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile is N#Cc1c(F)cccc1OCC1CCN(C(=O)c2cccc(I)c2)CC1.
What is the InChIKey of 2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile?
The InChIKey is ZPTYKJYHFOZQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FIN2O2/c21-18-5-2-6-19(17(18)12-23)26-13-14-7-9-24(10-8-14)20(25)15-3-1-4-16(22)11-15/h1-6,11,14H,7-10,13H2.
What are the key properties of 2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile?
2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile has a molecular weight of 464.28 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 66924441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).