4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol

C17H16F3NO2 — CID 23031097

IUPAC4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol
SMILESCc1cc(N)c2c(c1Oc1ccc(O)c(C(F)(F)F)c1)CCC2
InChIInChI=1S/C17H16F3NO2/c1-9-7-14(21)11-3-2-4-12(11)16(9)23-10-5-6-15(22)13(8-10)17(18,19)20/h5-8,22H,2-4,21H2,1H3
InChIKeyXKXGDSFTFWJARW-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.58
Rot. Bonds2

About 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol

4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol (PubChem CID 23031097) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol
PubChem CID23031097
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol
SMILESCc1cc(N)c2c(c1Oc1ccc(O)c(C(F)(F)F)c1)CCC2
InChIInChI=1S/C17H16F3NO2/c1-9-7-14(21)11-3-2-4-12(11)16(9)23-10-5-6-15(22)13(8-10)17(18,19)20/h5-8,22H,2-4,21H2,1H3
InChIKeyXKXGDSFTFWJARW-UHFFFAOYSA-N
XLogP4.58
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol (CID 23031097) is 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol is Cc1cc(N)c2c(c1Oc1ccc(O)c(C(F)(F)F)c1)CCC2.
What is the InChIKey of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol?
The InChIKey is XKXGDSFTFWJARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-9-7-14(21)11-3-2-4-12(11)16(9)23-10-5-6-15(22)13(8-10)17(18,19)20/h5-8,22H,2-4,21H2,1H3.
What are the key properties of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol?
4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol has a molecular weight of 323.31 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 23031097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).