6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine

C14H18FN3 — CID 63291393

IUPAC6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine
SMILES[H]/N=C1\c2cc(F)ccc2CN1C1CCN(C)CC1
InChIInChI=1S/C14H18FN3/c1-17-6-4-12(5-7-17)18-9-10-2-3-11(15)8-13(10)14(18)16/h2-3,8,12,16H,4-7,9H2,1H3/b16-14+
InChIKeyLXJCXNSJNQRCSJ-JQIJEIRASA-N
MW247.32 g/mol
LogP2.06
Rot. Bonds1

About 6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine

6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine (PubChem CID 63291393) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine.

Molecular Properties

Compound Name6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine
PubChem CID63291393
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine
SMILES[H]/N=C1\c2cc(F)ccc2CN1C1CCN(C)CC1
InChIInChI=1S/C14H18FN3/c1-17-6-4-12(5-7-17)18-9-10-2-3-11(15)8-13(10)14(18)16/h2-3,8,12,16H,4-7,9H2,1H3/b16-14+
InChIKeyLXJCXNSJNQRCSJ-JQIJEIRASA-N
XLogP2.06
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine?
The IUPAC name of 6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine (CID 63291393) is 6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine.
What is the SMILES notation for 6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine?
The canonical SMILES for 6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine is [H]/N=C1\c2cc(F)ccc2CN1C1CCN(C)CC1.
What is the InChIKey of 6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine?
The InChIKey is LXJCXNSJNQRCSJ-JQIJEIRASA-N. The full InChI is InChI=1S/C14H18FN3/c1-17-6-4-12(5-7-17)18-9-10-2-3-11(15)8-13(10)14(18)16/h2-3,8,12,16H,4-7,9H2,1H3/b16-14+.
What are the key properties of 6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine?
6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine has a molecular weight of 247.32 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-imine is sourced from PubChem (CID 63291393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).