1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one

C11H12ClF2NO — CID 141426571

IUPAC1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one
SMILESO=C1N(CCCCl)C2=CC=CCC2C1(F)F
InChIInChI=1S/C11H12ClF2NO/c12-6-3-7-15-9-5-2-1-4-8(9)11(13,14)10(15)16/h1-2,5,8H,3-4,6-7H2
InChIKeyOGQCCKOLKARMLC-UHFFFAOYSA-N
MW247.67 g/mol
LogP2.55
Rot. Bonds3

About 1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one

1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one (PubChem CID 141426571) has the molecular formula C11H12ClF2NO and a molecular weight of 247.67 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one.

Molecular Properties

Compound Name1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one
PubChem CID141426571
Molecular FormulaC11H12ClF2NO
Molecular Weight247.67 g/mol
Exact Mass247.06
IUPAC Name1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one
SMILESO=C1N(CCCCl)C2=CC=CCC2C1(F)F
InChIInChI=1S/C11H12ClF2NO/c12-6-3-7-15-9-5-2-1-4-8(9)11(13,14)10(15)16/h1-2,5,8H,3-4,6-7H2
InChIKeyOGQCCKOLKARMLC-UHFFFAOYSA-N
XLogP2.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.67
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one?
The IUPAC name of 1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one (CID 141426571) is 1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one.
What is the SMILES notation for 1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one?
The canonical SMILES for 1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one is O=C1N(CCCCl)C2=CC=CCC2C1(F)F.
What is the InChIKey of 1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one?
The InChIKey is OGQCCKOLKARMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO/c12-6-3-7-15-9-5-2-1-4-8(9)11(13,14)10(15)16/h1-2,5,8H,3-4,6-7H2.
What are the key properties of 1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one?
1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one has a molecular weight of 247.67 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3,3-difluoro-3a,4-dihydroindol-2-one is sourced from PubChem (CID 141426571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).