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

C24H32F3NO — CID 163778585

IUPACN-tert-butyl-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine
SMILESC[C@@H](ON(C(c1ccc(C(F)(F)F)cc1)C(C)(C)C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C24H32F3NO/c1-17(18-11-9-8-10-12-18)29-28(23(5,6)7)21(22(2,3)4)19-13-15-20(16-14-19)24(25,26)27/h8-17,21H,1-7H3/t17-,21?/m1/s1
InChIKeyMMQKLMHUKFLRPS-OQHSHRKDSA-N
MW407.52 g/mol
LogP7.59
Rot. Bonds5

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

N-tert-butyl-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 163778585) has the molecular formula C24H32F3NO and a molecular weight of 407.52 g/mol. Its IUPAC name is N-tert-butyl-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID163778585
Molecular FormulaC24H32F3NO
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC NameN-tert-butyl-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine
SMILESC[C@@H](ON(C(c1ccc(C(F)(F)F)cc1)C(C)(C)C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C24H32F3NO/c1-17(18-11-9-8-10-12-18)29-28(23(5,6)7)21(22(2,3)4)19-13-15-20(16-14-19)24(25,26)27/h8-17,21H,1-7H3/t17-,21?/m1/s1
InChIKeyMMQKLMHUKFLRPS-OQHSHRKDSA-N
XLogP7.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 57.59
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-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of N-tert-butyl-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine (CID 163778585) is N-tert-butyl-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for N-tert-butyl-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for N-tert-butyl-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine is C[C@@H](ON(C(c1ccc(C(F)(F)F)cc1)C(C)(C)C)C(C)(C)C)c1ccccc1.
What is the InChIKey of N-tert-butyl-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is MMQKLMHUKFLRPS-OQHSHRKDSA-N. The full InChI is InChI=1S/C24H32F3NO/c1-17(18-11-9-8-10-12-18)29-28(23(5,6)7)21(22(2,3)4)19-13-15-20(16-14-19)24(25,26)27/h8-17,21H,1-7H3/t17-,21?/m1/s1.
What are the key properties of N-tert-butyl-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine?
N-tert-butyl-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 407.52 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 163778585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).