[2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate

C19H19BrF2O3 — CID 8789092

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1cc(F)ccc1F
InChIInChI=1S/C19H19BrF2O3/c20-19-7-11-3-12(8-19)6-18(5-11,10-19)17(24)25-9-16(23)14-4-13(21)1-2-15(14)22/h1-2,4,11-12H,3,5-10H2/t11-,12+,18?,19?
InChIKeyLIEZFPXNLONZFZ-ORMMXULVSA-N
MW413.26 g/mol
LogP4.42
Rot. Bonds4

About [2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate

[2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 8789092) has the molecular formula C19H19BrF2O3 and a molecular weight of 413.26 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID8789092
Molecular FormulaC19H19BrF2O3
Molecular Weight413.26 g/mol
Exact Mass412.05
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1cc(F)ccc1F
InChIInChI=1S/C19H19BrF2O3/c20-19-7-11-3-12(8-19)6-18(5-11,10-19)17(24)25-9-16(23)14-4-13(21)1-2-15(14)22/h1-2,4,11-12H,3,5-10H2/t11-,12+,18?,19?
InChIKeyLIEZFPXNLONZFZ-ORMMXULVSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (CID 8789092) is [2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is LIEZFPXNLONZFZ-ORMMXULVSA-N. The full InChI is InChI=1S/C19H19BrF2O3/c20-19-7-11-3-12(8-19)6-18(5-11,10-19)17(24)25-9-16(23)14-4-13(21)1-2-15(14)22/h1-2,4,11-12H,3,5-10H2/t11-,12+,18?,19?.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
[2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 413.26 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 8789092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).