N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine

C23H30F3NO — CID 89117936

IUPACN-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine
SMILESCC(ON(C(c1ccc(C(F)(F)F)cc1)C(C)C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H30F3NO/c1-16(2)21(19-12-14-20(15-13-19)23(24,25)26)27(22(4,5)6)28-17(3)18-10-8-7-9-11-18/h7-17,21H,1-6H3
InChIKeyAVLZZELIEOOIRX-UHFFFAOYSA-N
MW393.49 g/mol
LogP7.20
Rot. Bonds6

About N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine

N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 89117936) has the molecular formula C23H30F3NO and a molecular weight of 393.49 g/mol. Its IUPAC name is N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID89117936
Molecular FormulaC23H30F3NO
Molecular Weight393.49 g/mol
Exact Mass393.23
IUPAC NameN-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine
SMILESCC(ON(C(c1ccc(C(F)(F)F)cc1)C(C)C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H30F3NO/c1-16(2)21(19-12-14-20(15-13-19)23(24,25)26)27(22(4,5)6)28-17(3)18-10-8-7-9-11-18/h7-17,21H,1-6H3
InChIKeyAVLZZELIEOOIRX-UHFFFAOYSA-N
XLogP7.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine (CID 89117936) is N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine is CC(ON(C(c1ccc(C(F)(F)F)cc1)C(C)C)C(C)(C)C)c1ccccc1.
What is the InChIKey of N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is AVLZZELIEOOIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3NO/c1-16(2)21(19-12-14-20(15-13-19)23(24,25)26)27(22(4,5)6)28-17(3)18-10-8-7-9-11-18/h7-17,21H,1-6H3.
What are the key properties of N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine?
N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 393.49 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 89117936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).