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

C14H19BrF3NO — CID 102603283

IUPAC2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CC12CC3CC(CC(Br)(C3)C1)C2)NCC(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c15-13-4-9-1-10(5-13)3-12(2-9,7-13)6-11(20)19-8-14(16,17)18/h9-10H,1-8H2,(H,19,20)
InChIKeyWOJKYCPOXSSWFO-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.79
Rot. Bonds3

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

2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 102603283) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID102603283
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Name2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CC12CC3CC(CC(Br)(C3)C1)C2)NCC(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c15-13-4-9-1-10(5-13)3-12(2-9,7-13)6-11(20)19-8-14(16,17)18/h9-10H,1-8H2,(H,19,20)
InChIKeyWOJKYCPOXSSWFO-UHFFFAOYSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide
CID 7601341
2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
CID 18313532
2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60581422
2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide
CID 21268392
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7S)-3-hydroxy-1-adamantyl]acetate
CID 9127609
2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide
CID 4814345
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide
CID 8698806
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 100818351
2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 112769079
methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate
CID 6560086
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide
CID 2370309
2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
CID 98285029

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 102603283) is 2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(CC12CC3CC(CC(Br)(C3)C1)C2)NCC(F)(F)F.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is WOJKYCPOXSSWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c15-13-4-9-1-10(5-13)3-12(2-9,7-13)6-11(20)19-8-14(16,17)18/h9-10H,1-8H2,(H,19,20).
What are the key properties of 2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 354.21 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 102603283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).