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

C14H16BrFN2O — CID 107956055

IUPAC(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone
SMILESNC1CC2CCC(C1)N2C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H16BrFN2O/c15-12-5-8(1-4-13(12)16)14(19)18-10-2-3-11(18)7-9(17)6-10/h1,4-5,9-11H,2-3,6-7,17H2
InChIKeyWLKLSBQVBCVXQE-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.68
Rot. Bonds1

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

(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone (PubChem CID 107956055) has the molecular formula C14H16BrFN2O and a molecular weight of 327.20 g/mol. Its IUPAC name is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone
PubChem CID107956055
Molecular FormulaC14H16BrFN2O
Molecular Weight327.20 g/mol
Exact Mass326.04
IUPAC Name(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone
SMILESNC1CC2CCC(C1)N2C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H16BrFN2O/c15-12-5-8(1-4-13(12)16)14(19)18-10-2-3-11(18)7-9(17)6-10/h1,4-5,9-11H,2-3,6-7,17H2
InChIKeyWLKLSBQVBCVXQE-UHFFFAOYSA-N
XLogP2.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone?
The IUPAC name of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone (CID 107956055) is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone.
What is the SMILES notation for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone?
The canonical SMILES for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone is NC1CC2CCC(C1)N2C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone?
The InChIKey is WLKLSBQVBCVXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O/c15-12-5-8(1-4-13(12)16)14(19)18-10-2-3-11(18)7-9(17)6-10/h1,4-5,9-11H,2-3,6-7,17H2.
What are the key properties of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone?
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone has a molecular weight of 327.20 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone is sourced from PubChem (CID 107956055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).