[(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone

C23H23BrO — CID 11741375

IUPAC[(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone
SMILESO=C(c1ccccc1)C1(Br)[C@@H]2CC3C[C@H]1CC(c1ccccc1)(C3)C2
InChIInChI=1S/C23H23BrO/c24-23(21(25)17-7-3-1-4-8-17)19-11-16-12-20(23)15-22(13-16,14-19)18-9-5-2-6-10-18/h1-10,16,19-20H,11-15H2/t16?,19-,20+,22?,23?
InChIKeyLLBNMQBHMWLABT-DYWACASYSA-N
MW395.34 g/mol
LogP5.78
Rot. Bonds3

About [(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone

[(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone (PubChem CID 11741375) has the molecular formula C23H23BrO and a molecular weight of 395.34 g/mol. Its IUPAC name is [(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone
PubChem CID11741375
Molecular FormulaC23H23BrO
Molecular Weight395.34 g/mol
Exact Mass394.09
IUPAC Name[(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone
SMILESO=C(c1ccccc1)C1(Br)[C@@H]2CC3C[C@H]1CC(c1ccccc1)(C3)C2
InChIInChI=1S/C23H23BrO/c24-23(21(25)17-7-3-1-4-8-17)19-11-16-12-20(23)15-22(13-16,14-19)18-9-5-2-6-10-18/h1-10,16,19-20H,11-15H2/t16?,19-,20+,22?,23?
InChIKeyLLBNMQBHMWLABT-DYWACASYSA-N
XLogP5.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-2-adamantyl)-phenylmethanone
CID 10245377
phenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate
CID 101258973
N-[4-[(5R,7R)-3-phenyl-1-adamantyl]phenyl]benzamide
CID 98144092
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
(3S,5R)-4-(nitromethyl)-1-phenyl-4-phenylsulfanyladamantane
CID 10738517
2-[(1S,3R)-2-tert-butyl-5-phenyl-2-adamantyl]propanedinitrile
CID 100949111
1-adamantyl benzoate
CID 2753105
N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985131
1-[4-(1-adamantyl)phenyl]-3-phenylthiourea
CID 3966717
[4-(1-adamantyl)phenyl]-phenyliodanium
CID 154594349
1-phenylbicyclo[2.1.1]hexane
CID 588664
1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde
CID 166985109

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone?
The IUPAC name of [(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone (CID 11741375) is [(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone.
What is the SMILES notation for [(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone?
The canonical SMILES for [(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone is O=C(c1ccccc1)C1(Br)[C@@H]2CC3C[C@H]1CC(c1ccccc1)(C3)C2.
What is the InChIKey of [(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone?
The InChIKey is LLBNMQBHMWLABT-DYWACASYSA-N. The full InChI is InChI=1S/C23H23BrO/c24-23(21(25)17-7-3-1-4-8-17)19-11-16-12-20(23)15-22(13-16,14-19)18-9-5-2-6-10-18/h1-10,16,19-20H,11-15H2/t16?,19-,20+,22?,23?.
What are the key properties of [(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone?
[(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone has a molecular weight of 395.34 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone is sourced from PubChem (CID 11741375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).