1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol

C13H16F3NO — CID 43185240

IUPAC1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol
SMILESCc1ccc(O)c2c1C(C)CC2NCC(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-7-3-4-10(18)12-9(5-8(2)11(7)12)17-6-13(14,15)16/h3-4,8-9,17-18H,5-6H2,1-2H3
InChIKeyDMPLIEUKEPALDZ-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.40
Rot. Bonds2

About 1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol

1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol (PubChem CID 43185240) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol.

Molecular Properties

Compound Name1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol
PubChem CID43185240
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol
SMILESCc1ccc(O)c2c1C(C)CC2NCC(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-7-3-4-10(18)12-9(5-8(2)11(7)12)17-6-13(14,15)16/h3-4,8-9,17-18H,5-6H2,1-2H3
InChIKeyDMPLIEUKEPALDZ-UHFFFAOYSA-N
XLogP3.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol?
The IUPAC name of 1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol (CID 43185240) is 1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol.
What is the SMILES notation for 1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol?
The canonical SMILES for 1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol is Cc1ccc(O)c2c1C(C)CC2NCC(F)(F)F.
What is the InChIKey of 1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol?
The InChIKey is DMPLIEUKEPALDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-7-3-4-10(18)12-9(5-8(2)11(7)12)17-6-13(14,15)16/h3-4,8-9,17-18H,5-6H2,1-2H3.
What are the key properties of 1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol?
1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol has a molecular weight of 259.27 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-inden-4-ol is sourced from PubChem (CID 43185240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).