(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone

C14H14Br2ClNO — CID 81307421

IUPAC(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone
SMILESO=C(c1ccc(Br)c(Cl)c1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C14H14Br2ClNO/c15-9-6-10-2-3-11(7-9)18(10)14(19)8-1-4-12(16)13(17)5-8/h1,4-5,9-11H,2-3,6-7H2
InChIKeyFEMFQPGRJZORJI-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.63
Rot. Bonds1

About (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone (PubChem CID 81307421) has the molecular formula C14H14Br2ClNO and a molecular weight of 407.53 g/mol. Its IUPAC name is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone.

Molecular Properties

Compound Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone
PubChem CID81307421
Molecular FormulaC14H14Br2ClNO
Molecular Weight407.53 g/mol
Exact Mass404.91
IUPAC Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone
SMILESO=C(c1ccc(Br)c(Cl)c1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C14H14Br2ClNO/c15-9-6-10-2-3-11(7-9)18(10)14(19)8-1-4-12(16)13(17)5-8/h1,4-5,9-11H,2-3,6-7H2
InChIKeyFEMFQPGRJZORJI-UHFFFAOYSA-N
XLogP4.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.63
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 (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone?
The IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone (CID 81307421) is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone.
What is the SMILES notation for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone?
The canonical SMILES for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone is O=C(c1ccc(Br)c(Cl)c1)N1C2CCC1CC(Br)C2.
What is the InChIKey of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone?
The InChIKey is FEMFQPGRJZORJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2ClNO/c15-9-6-10-2-3-11(7-9)18(10)14(19)8-1-4-12(16)13(17)5-8/h1,4-5,9-11H,2-3,6-7H2.
What are the key properties of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone?
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone has a molecular weight of 407.53 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone is sourced from PubChem (CID 81307421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).