1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine

C18H18F3NO — CID 102268003

IUPAC1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine
SMILESFC(F)(F)c1ccc(OCNCC2Cc3ccccc3C2)cc1
InChIInChI=1S/C18H18F3NO/c19-18(20,21)16-5-7-17(8-6-16)23-12-22-11-13-9-14-3-1-2-4-15(14)10-13/h1-8,13,22H,9-12H2
InChIKeyIMCVBNBOBKCAOD-UHFFFAOYSA-N
MW321.34 g/mol
LogP4.05
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine

1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine (PubChem CID 102268003) has the molecular formula C18H18F3NO and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine
PubChem CID102268003
Molecular FormulaC18H18F3NO
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine
SMILESFC(F)(F)c1ccc(OCNCC2Cc3ccccc3C2)cc1
InChIInChI=1S/C18H18F3NO/c19-18(20,21)16-5-7-17(8-6-16)23-12-22-11-13-9-14-3-1-2-4-15(14)10-13/h1-8,13,22H,9-12H2
InChIKeyIMCVBNBOBKCAOD-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine (CID 102268003) is 1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine is FC(F)(F)c1ccc(OCNCC2Cc3ccccc3C2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine?
The InChIKey is IMCVBNBOBKCAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO/c19-18(20,21)16-5-7-17(8-6-16)23-12-22-11-13-9-14-3-1-2-4-15(14)10-13/h1-8,13,22H,9-12H2.
What are the key properties of 1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine?
1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine has a molecular weight of 321.34 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-2-yl)-N-[[4-(trifluoromethyl)phenoxy]methyl]methanamine is sourced from PubChem (CID 102268003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).