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

C15H17BrFNO — CID 80678510

IUPAC(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2C3CCC2CC(Br)C3)ccc1F
InChIInChI=1S/C15H17BrFNO/c1-9-6-10(2-5-14(9)17)15(19)18-12-3-4-13(18)8-11(16)7-12/h2,5-6,11-13H,3-4,7-8H2,1H3
InChIKeyLIFXFPLHDIDAHQ-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.66
Rot. Bonds1

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

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone (PubChem CID 80678510) has the molecular formula C15H17BrFNO and a molecular weight of 326.21 g/mol. Its IUPAC name is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone
PubChem CID80678510
Molecular FormulaC15H17BrFNO
Molecular Weight326.21 g/mol
Exact Mass325.05
IUPAC Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2C3CCC2CC(Br)C3)ccc1F
InChIInChI=1S/C15H17BrFNO/c1-9-6-10(2-5-14(9)17)15(19)18-12-3-4-13(18)8-11(16)7-12/h2,5-6,11-13H,3-4,7-8H2,1H3
InChIKeyLIFXFPLHDIDAHQ-UHFFFAOYSA-N
XLogP3.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.66
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

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone
CID 80670248
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone
CID 80678705
(3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 80677888
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone
CID 80677856
(4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 112705964
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone
CID 81307421
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone
CID 107956055
(3,4-dimethylphenyl)-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 122255429
(4-fluoro-3-methoxyphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 81002135
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone
CID 80670377
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
CID 80677674
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxy-3-methylphenyl)methanone
CID 77401889

Frequently Asked Questions

What is the IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone?
The IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone (CID 80678510) is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone?
The canonical SMILES for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone is Cc1cc(C(=O)N2C3CCC2CC(Br)C3)ccc1F.
What is the InChIKey of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone?
The InChIKey is LIFXFPLHDIDAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO/c1-9-6-10(2-5-14(9)17)15(19)18-12-3-4-13(18)8-11(16)7-12/h2,5-6,11-13H,3-4,7-8H2,1H3.
What are the key properties of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone?
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone has a molecular weight of 326.21 g/mol, XLogP of 3.66, 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-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 80678510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).