3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide

C17H26BrF3N2O — CID 55712850

IUPAC3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide
SMILESCN(CCCNC(=O)C12CC3CC(CC(Br)(C3)C1)C2)CC(F)(F)F
InChIInChI=1S/C17H26BrF3N2O/c1-23(11-17(19,20)21)4-2-3-22-14(24)15-6-12-5-13(7-15)9-16(18,8-12)10-15/h12-13H,2-11H2,1H3,(H,22,24)
InChIKeyAHSJXWMNXHBQEH-UHFFFAOYSA-N
MW411.31 g/mol
LogP3.72
Rot. Bonds6

About 3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide

3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide (PubChem CID 55712850) has the molecular formula C17H26BrF3N2O and a molecular weight of 411.31 g/mol. Its IUPAC name is 3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide
PubChem CID55712850
Molecular FormulaC17H26BrF3N2O
Molecular Weight411.31 g/mol
Exact Mass410.12
IUPAC Name3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide
SMILESCN(CCCNC(=O)C12CC3CC(CC(Br)(C3)C1)C2)CC(F)(F)F
InChIInChI=1S/C17H26BrF3N2O/c1-23(11-17(19,20)21)4-2-3-22-14(24)15-6-12-5-13(7-15)9-16(18,8-12)10-15/h12-13H,2-11H2,1H3,(H,22,24)
InChIKeyAHSJXWMNXHBQEH-UHFFFAOYSA-N
XLogP3.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide (CID 55712850) is 3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide is CN(CCCNC(=O)C12CC3CC(CC(Br)(C3)C1)C2)CC(F)(F)F.
What is the InChIKey of 3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide?
The InChIKey is AHSJXWMNXHBQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrF3N2O/c1-23(11-17(19,20)21)4-2-3-22-14(24)15-6-12-5-13(7-15)9-16(18,8-12)10-15/h12-13H,2-11H2,1H3,(H,22,24).
What are the key properties of 3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide?
3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide has a molecular weight of 411.31 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]adamantane-1-carboxamide is sourced from PubChem (CID 55712850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).