3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one

C16H17ClFNO2 — CID 76952498

IUPAC3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(F)c(Cl)c1)N1C2CCC1CC(O)C2
InChIInChI=1S/C16H17ClFNO2/c17-14-7-10(1-5-15(14)18)2-6-16(21)19-11-3-4-12(19)9-13(20)8-11/h1-2,5-7,11-13,20H,3-4,8-9H2
InChIKeySGZBLLCNRJKWHT-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.01
Rot. Bonds2

About 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one

3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one (PubChem CID 76952498) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
PubChem CID76952498
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(F)c(Cl)c1)N1C2CCC1CC(O)C2
InChIInChI=1S/C16H17ClFNO2/c17-14-7-10(1-5-15(14)18)2-6-16(21)19-11-3-4-12(19)9-13(20)8-11/h1-2,5-7,11-13,20H,3-4,8-9H2
InChIKeySGZBLLCNRJKWHT-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one (CID 76952498) is 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one is O=C(C=Cc1ccc(F)c(Cl)c1)N1C2CCC1CC(O)C2.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
The InChIKey is SGZBLLCNRJKWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c17-14-7-10(1-5-15(14)18)2-6-16(21)19-11-3-4-12(19)9-13(20)8-11/h1-2,5-7,11-13,20H,3-4,8-9H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one has a molecular weight of 309.77 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one is sourced from PubChem (CID 76952498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).