4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride

C12H14ClFN2O — CID 86276896

IUPAC4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride
SMILESCl.O=C1c2cccc(F)c2CN1[C@@H]1CCNC1
InChIInChI=1S/C12H13FN2O.ClH/c13-11-3-1-2-9-10(11)7-15(12(9)16)8-4-5-14-6-8;/h1-3,8,14H,4-7H2;1H/t8-;/m1./s1
InChIKeyGAFQQOMPTZUVGY-DDWIOCJRSA-N
MW256.71 g/mol
LogP1.57
Rot. Bonds1

About 4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride

4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride (PubChem CID 86276896) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is 4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride
PubChem CID86276896
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride
SMILESCl.O=C1c2cccc(F)c2CN1[C@@H]1CCNC1
InChIInChI=1S/C12H13FN2O.ClH/c13-11-3-1-2-9-10(11)7-15(12(9)16)8-4-5-14-6-8;/h1-3,8,14H,4-7H2;1H/t8-;/m1./s1
InChIKeyGAFQQOMPTZUVGY-DDWIOCJRSA-N
XLogP1.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride (CID 86276896) is 4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride is Cl.O=C1c2cccc(F)c2CN1[C@@H]1CCNC1.
What is the InChIKey of 4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride?
The InChIKey is GAFQQOMPTZUVGY-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H13FN2O.ClH/c13-11-3-1-2-9-10(11)7-15(12(9)16)8-4-5-14-6-8;/h1-3,8,14H,4-7H2;1H/t8-;/m1./s1.
What are the key properties of 4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride?
4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride has a molecular weight of 256.71 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 86276896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).