5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one

C12H9ClF5NO — CID 61085820

IUPAC5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Cl)C(F)(F)C(F)(F)F)ccc21
InChIInChI=1S/C12H9ClF5NO/c1-19-8-3-2-6(4-7(8)5-9(19)20)10(13)11(14,15)12(16,17)18/h2-4,10H,5H2,1H3
InChIKeyCBPRHMJUIVPWQO-UHFFFAOYSA-N
MW313.65 g/mol
LogP3.68
Rot. Bonds2

About 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one

5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one (PubChem CID 61085820) has the molecular formula C12H9ClF5NO and a molecular weight of 313.65 g/mol. Its IUPAC name is 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one
PubChem CID61085820
Molecular FormulaC12H9ClF5NO
Molecular Weight313.65 g/mol
Exact Mass313.03
IUPAC Name5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Cl)C(F)(F)C(F)(F)F)ccc21
InChIInChI=1S/C12H9ClF5NO/c1-19-8-3-2-6(4-7(8)5-9(19)20)10(13)11(14,15)12(16,17)18/h2-4,10H,5H2,1H3
InChIKeyCBPRHMJUIVPWQO-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.65
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one?
The IUPAC name of 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one (CID 61085820) is 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C(Cl)C(F)(F)C(F)(F)F)ccc21.
What is the InChIKey of 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one?
The InChIKey is CBPRHMJUIVPWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF5NO/c1-19-8-3-2-6(4-7(8)5-9(19)20)10(13)11(14,15)12(16,17)18/h2-4,10H,5H2,1H3.
What are the key properties of 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one?
5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one has a molecular weight of 313.65 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3H-indol-2-one is sourced from PubChem (CID 61085820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).