3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole

C11H12F3NO — CID 106701664

IUPAC3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole
SMILESCC1(C)CNc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C11H12F3NO/c1-10(2)6-15-9-4-3-7(5-8(9)10)16-11(12,13)14/h3-5,15H,6H2,1-2H3
InChIKeyKUJJTAONWGKXDH-UHFFFAOYSA-N
MW231.22 g/mol
LogP3.29
Rot. Bonds1

About 3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole

3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole (PubChem CID 106701664) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole.

Molecular Properties

Compound Name3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole
PubChem CID106701664
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole
SMILESCC1(C)CNc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C11H12F3NO/c1-10(2)6-15-9-4-3-7(5-8(9)10)16-11(12,13)14/h3-5,15H,6H2,1-2H3
InChIKeyKUJJTAONWGKXDH-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole?
The IUPAC name of 3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole (CID 106701664) is 3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole.
What is the SMILES notation for 3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole?
The canonical SMILES for 3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole is CC1(C)CNc2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole?
The InChIKey is KUJJTAONWGKXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-10(2)6-15-9-4-3-7(5-8(9)10)16-11(12,13)14/h3-5,15H,6H2,1-2H3.
What are the key properties of 3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole?
3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole has a molecular weight of 231.22 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(trifluoromethoxy)-1,2-dihydroindole is sourced from PubChem (CID 106701664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).