3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one

C20H26BrF2NO — CID 58966386

IUPAC3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one
SMILESCC1(C)CC2CC(C)(CN2CC(=O)C(C)(F)c2ccc(Br)cc2F)C1
InChIInChI=1S/C20H26BrF2NO/c1-18(2)8-14-9-19(3,11-18)12-24(14)10-17(25)20(4,23)15-6-5-13(21)7-16(15)22/h5-7,14H,8-12H2,1-4H3
InChIKeyMDEQMDFYANFZKU-UHFFFAOYSA-N
MW414.33 g/mol
LogP5.24
Rot. Bonds4

About 3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one

3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one (PubChem CID 58966386) has the molecular formula C20H26BrF2NO and a molecular weight of 414.33 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one
PubChem CID58966386
Molecular FormulaC20H26BrF2NO
Molecular Weight414.33 g/mol
Exact Mass413.12
IUPAC Name3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one
SMILESCC1(C)CC2CC(C)(CN2CC(=O)C(C)(F)c2ccc(Br)cc2F)C1
InChIInChI=1S/C20H26BrF2NO/c1-18(2)8-14-9-19(3,11-18)12-24(14)10-17(25)20(4,23)15-6-5-13(21)7-16(15)22/h5-7,14H,8-12H2,1-4H3
InChIKeyMDEQMDFYANFZKU-UHFFFAOYSA-N
XLogP5.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one (CID 58966386) is 3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one is CC1(C)CC2CC(C)(CN2CC(=O)C(C)(F)c2ccc(Br)cc2F)C1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one?
The InChIKey is MDEQMDFYANFZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrF2NO/c1-18(2)8-14-9-19(3,11-18)12-24(14)10-17(25)20(4,23)15-6-5-13(21)7-16(15)22/h5-7,14H,8-12H2,1-4H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one?
3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one has a molecular weight of 414.33 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-3-fluoro-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-2-one is sourced from PubChem (CID 58966386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).