2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine

C21H21F3N2O — CID 71664631

IUPAC2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine
SMILESNc1cc2c3c(c1)c(C(F)(F)F)c(CCCOc1ccccc1)n3CCC2
InChIInChI=1S/C21H21F3N2O/c22-21(23,24)19-17-13-15(25)12-14-6-4-10-26(20(14)17)18(19)9-5-11-27-16-7-2-1-3-8-16/h1-3,7-8,12-13H,4-6,9-11,25H2
InChIKeyXRMJXPDOJPWTHL-UHFFFAOYSA-N
MW374.41 g/mol
LogP5.20
Rot. Bonds5

About 2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine

2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine (PubChem CID 71664631) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is 2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine.

Molecular Properties

Compound Name2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine
PubChem CID71664631
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine
SMILESNc1cc2c3c(c1)c(C(F)(F)F)c(CCCOc1ccccc1)n3CCC2
InChIInChI=1S/C21H21F3N2O/c22-21(23,24)19-17-13-15(25)12-14-6-4-10-26(20(14)17)18(19)9-5-11-27-16-7-2-1-3-8-16/h1-3,7-8,12-13H,4-6,9-11,25H2
InChIKeyXRMJXPDOJPWTHL-UHFFFAOYSA-N
XLogP5.20
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine?
The IUPAC name of 2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine (CID 71664631) is 2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine.
What is the SMILES notation for 2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine?
The canonical SMILES for 2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine is Nc1cc2c3c(c1)c(C(F)(F)F)c(CCCOc1ccccc1)n3CCC2.
What is the InChIKey of 2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine?
The InChIKey is XRMJXPDOJPWTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O/c22-21(23,24)19-17-13-15(25)12-14-6-4-10-26(20(14)17)18(19)9-5-11-27-16-7-2-1-3-8-16/h1-3,7-8,12-13H,4-6,9-11,25H2.
What are the key properties of 2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine?
2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine has a molecular weight of 374.41 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenoxypropyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-amine is sourced from PubChem (CID 71664631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).