9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one

C14H15ClFNO — CID 55106219

IUPAC9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H15ClFNO/c15-13-5-4-11(8-14(13)16)17-9-2-1-3-10(17)7-12(18)6-9/h4-5,8-10H,1-3,6-7H2
InChIKeyYWISUEQRVYQJMH-UHFFFAOYSA-N
MW267.73 g/mol
LogP3.57
Rot. Bonds1

About 9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one

9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 55106219) has the molecular formula C14H15ClFNO and a molecular weight of 267.73 g/mol. Its IUPAC name is 9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID55106219
Molecular FormulaC14H15ClFNO
Molecular Weight267.73 g/mol
Exact Mass267.08
IUPAC Name9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H15ClFNO/c15-13-5-4-11(8-14(13)16)17-9-2-1-3-10(17)7-12(18)6-9/h4-5,8-10H,1-3,6-7H2
InChIKeyYWISUEQRVYQJMH-UHFFFAOYSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.73
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 55106219) is 9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one is O=C1CC2CCCC(C1)N2c1ccc(Cl)c(F)c1.
What is the InChIKey of 9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is YWISUEQRVYQJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO/c15-13-5-4-11(8-14(13)16)17-9-2-1-3-10(17)7-12(18)6-9/h4-5,8-10H,1-3,6-7H2.
What are the key properties of 9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 267.73 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 55106219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).