2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide

C17H23BrF3NO — CID 60581422

IUPAC2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CC12CC3CC(CC(Br)(C3)C1)C2)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C17H23BrF3NO/c18-16-6-11-3-12(7-16)5-15(4-11,9-16)8-14(23)22(13-1-2-13)10-17(19,20)21/h11-13H,1-10H2
InChIKeyBYUOZEWUUDMOFF-UHFFFAOYSA-N
MW394.28 g/mol
LogP4.66
Rot. Bonds4

About 2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide

2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 60581422) has the molecular formula C17H23BrF3NO and a molecular weight of 394.28 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID60581422
Molecular FormulaC17H23BrF3NO
Molecular Weight394.28 g/mol
Exact Mass393.09
IUPAC Name2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CC12CC3CC(CC(Br)(C3)C1)C2)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C17H23BrF3NO/c18-16-6-11-3-12(7-16)5-15(4-11,9-16)8-14(23)22(13-1-2-13)10-17(19,20)21/h11-13H,1-10H2
InChIKeyBYUOZEWUUDMOFF-UHFFFAOYSA-N
XLogP4.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide (CID 60581422) is 2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide is O=C(CC12CC3CC(CC(Br)(C3)C1)C2)N(CC(F)(F)F)C1CC1.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is BYUOZEWUUDMOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF3NO/c18-16-6-11-3-12(7-16)5-15(4-11,9-16)8-14(23)22(13-1-2-13)10-17(19,20)21/h11-13H,1-10H2.
What are the key properties of 2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide?
2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 394.28 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 60581422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).