2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine

C20H22F9NO — CID 135372715

IUPAC2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine
SMILESCC12CCC(CC1(OCCN(C(F)(F)F)C(F)(F)F)c1ccccc1)C2(C)C(F)(F)F
InChIInChI=1S/C20H22F9NO/c1-15-9-8-14(16(15,2)18(21,22)23)12-17(15,13-6-4-3-5-7-13)31-11-10-30(19(24,25)26)20(27,28)29/h3-7,14H,8-12H2,1-2H3
InChIKeyVWAWLJNMNSXTPT-UHFFFAOYSA-N
MW463.38 g/mol
LogP6.63
Rot. Bonds5

About 2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine

2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine (PubChem CID 135372715) has the molecular formula C20H22F9NO and a molecular weight of 463.38 g/mol. Its IUPAC name is 2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine.

Molecular Properties

Compound Name2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine
PubChem CID135372715
Molecular FormulaC20H22F9NO
Molecular Weight463.38 g/mol
Exact Mass463.16
IUPAC Name2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine
SMILESCC12CCC(CC1(OCCN(C(F)(F)F)C(F)(F)F)c1ccccc1)C2(C)C(F)(F)F
InChIInChI=1S/C20H22F9NO/c1-15-9-8-14(16(15,2)18(21,22)23)12-17(15,13-6-4-3-5-7-13)31-11-10-30(19(24,25)26)20(27,28)29/h3-7,14H,8-12H2,1-2H3
InChIKeyVWAWLJNMNSXTPT-UHFFFAOYSA-N
XLogP6.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine?
The IUPAC name of 2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine (CID 135372715) is 2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine.
What is the SMILES notation for 2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine?
The canonical SMILES for 2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine is CC12CCC(CC1(OCCN(C(F)(F)F)C(F)(F)F)c1ccccc1)C2(C)C(F)(F)F.
What is the InChIKey of 2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine?
The InChIKey is VWAWLJNMNSXTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F9NO/c1-15-9-8-14(16(15,2)18(21,22)23)12-17(15,13-6-4-3-5-7-13)31-11-10-30(19(24,25)26)20(27,28)29/h3-7,14H,8-12H2,1-2H3.
What are the key properties of 2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine?
2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine has a molecular weight of 463.38 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,7-dimethyl-2-phenyl-7-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-bis(trifluoromethyl)ethanamine is sourced from PubChem (CID 135372715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).