5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde

C11H10F3NO — CID 174710298

IUPAC5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde
SMILESO=CC1NCc2cc(CC(F)(F)F)ccc21
InChIInChI=1S/C11H10F3NO/c12-11(13,14)4-7-1-2-9-8(3-7)5-15-10(9)6-16/h1-3,6,10,15H,4-5H2
InChIKeyVHAFTSKNTOJABZ-UHFFFAOYSA-N
MW229.20 g/mol
LogP2.13
Rot. Bonds2

About 5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde

5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde (PubChem CID 174710298) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde
PubChem CID174710298
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde
SMILESO=CC1NCc2cc(CC(F)(F)F)ccc21
InChIInChI=1S/C11H10F3NO/c12-11(13,14)4-7-1-2-9-8(3-7)5-15-10(9)6-16/h1-3,6,10,15H,4-5H2
InChIKeyVHAFTSKNTOJABZ-UHFFFAOYSA-N
XLogP2.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The IUPAC name of 5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde (CID 174710298) is 5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde is O=CC1NCc2cc(CC(F)(F)F)ccc21.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The InChIKey is VHAFTSKNTOJABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO/c12-11(13,14)4-7-1-2-9-8(3-7)5-15-10(9)6-16/h1-3,6,10,15H,4-5H2.
What are the key properties of 5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde?
5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde has a molecular weight of 229.20 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174710298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).