9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one

C19H19ClFNO — CID 23223068

IUPAC9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one
SMILESO=C1CCCC2=C1C(c1ccc(F)c(Cl)c1)C1=C(CCCC1)N2
InChIInChI=1S/C19H19ClFNO/c20-13-10-11(8-9-14(13)21)18-12-4-1-2-5-15(12)22-16-6-3-7-17(23)19(16)18/h8-10,18,22H,1-7H2
InChIKeyOWJQCGISZDBKMN-UHFFFAOYSA-N
MW331.82 g/mol
LogP5.00
Rot. Bonds1

About 9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one

9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one (PubChem CID 23223068) has the molecular formula C19H19ClFNO and a molecular weight of 331.82 g/mol. Its IUPAC name is 9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one.

Molecular Properties

Compound Name9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one
PubChem CID23223068
Molecular FormulaC19H19ClFNO
Molecular Weight331.82 g/mol
Exact Mass331.11
IUPAC Name9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one
SMILESO=C1CCCC2=C1C(c1ccc(F)c(Cl)c1)C1=C(CCCC1)N2
InChIInChI=1S/C19H19ClFNO/c20-13-10-11(8-9-14(13)21)18-12-4-1-2-5-15(12)22-16-6-3-7-17(23)19(16)18/h8-10,18,22H,1-7H2
InChIKeyOWJQCGISZDBKMN-UHFFFAOYSA-N
XLogP5.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.82
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one?
The IUPAC name of 9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one (CID 23223068) is 9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one.
What is the SMILES notation for 9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one?
The canonical SMILES for 9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one is O=C1CCCC2=C1C(c1ccc(F)c(Cl)c1)C1=C(CCCC1)N2.
What is the InChIKey of 9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one?
The InChIKey is OWJQCGISZDBKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO/c20-13-10-11(8-9-14(13)21)18-12-4-1-2-5-15(12)22-16-6-3-7-17(23)19(16)18/h8-10,18,22H,1-7H2.
What are the key properties of 9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one?
9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one has a molecular weight of 331.82 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-fluorophenyl)-3,4,5,6,7,8,9,10-octahydro-2H-acridin-1-one is sourced from PubChem (CID 23223068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).