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

C12H11ClF3NO — CID 61084385

IUPAC5-(1-chloro-3,3,3-trifluoropropyl)-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Cl)CC(F)(F)F)ccc21
InChIInChI=1S/C12H11ClF3NO/c1-17-10-3-2-7(4-8(10)5-11(17)18)9(13)6-12(14,15)16/h2-4,9H,5-6H2,1H3
InChIKeyRKEPBMVNHIZYBZ-UHFFFAOYSA-N
MW277.67 g/mol
LogP3.44
Rot. Bonds2

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

5-(1-chloro-3,3,3-trifluoropropyl)-1-methyl-3H-indol-2-one (PubChem CID 61084385) has the molecular formula C12H11ClF3NO and a molecular weight of 277.67 g/mol. Its IUPAC name is 5-(1-chloro-3,3,3-trifluoropropyl)-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-(1-chloro-3,3,3-trifluoropropyl)-1-methyl-3H-indol-2-one
PubChem CID61084385
Molecular FormulaC12H11ClF3NO
Molecular Weight277.67 g/mol
Exact Mass277.05
IUPAC Name5-(1-chloro-3,3,3-trifluoropropyl)-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Cl)CC(F)(F)F)ccc21
InChIInChI=1S/C12H11ClF3NO/c1-17-10-3-2-7(4-8(10)5-11(17)18)9(13)6-12(14,15)16/h2-4,9H,5-6H2,1H3
InChIKeyRKEPBMVNHIZYBZ-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 53.44
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 5-(1-chloro-3,3,3-trifluoropropyl)-1-methyl-3H-indol-2-one?
The IUPAC name of 5-(1-chloro-3,3,3-trifluoropropyl)-1-methyl-3H-indol-2-one (CID 61084385) is 5-(1-chloro-3,3,3-trifluoropropyl)-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-(1-chloro-3,3,3-trifluoropropyl)-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-(1-chloro-3,3,3-trifluoropropyl)-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C(Cl)CC(F)(F)F)ccc21.
What is the InChIKey of 5-(1-chloro-3,3,3-trifluoropropyl)-1-methyl-3H-indol-2-one?
The InChIKey is RKEPBMVNHIZYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO/c1-17-10-3-2-7(4-8(10)5-11(17)18)9(13)6-12(14,15)16/h2-4,9H,5-6H2,1H3.
What are the key properties of 5-(1-chloro-3,3,3-trifluoropropyl)-1-methyl-3H-indol-2-one?
5-(1-chloro-3,3,3-trifluoropropyl)-1-methyl-3H-indol-2-one has a molecular weight of 277.67 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-3,3,3-trifluoropropyl)-1-methyl-3H-indol-2-one is sourced from PubChem (CID 61084385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).