1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one

C19H26ClFN2O — CID 59361398

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one
SMILESCC1(C)C(=O)N(C2CCCCCCC2)N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H26ClFN2O/c1-19(2)18(24)23(16-8-6-4-3-5-7-9-16)22(19)13-14-10-11-15(21)12-17(14)20/h10-12,16H,3-9,13H2,1-2H3
InChIKeyZQUVGRPDUPTZQN-UHFFFAOYSA-N
MW352.88 g/mol
LogP4.93
Rot. Bonds3

About 1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one

1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one (PubChem CID 59361398) has the molecular formula C19H26ClFN2O and a molecular weight of 352.88 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one
PubChem CID59361398
Molecular FormulaC19H26ClFN2O
Molecular Weight352.88 g/mol
Exact Mass352.17
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one
SMILESCC1(C)C(=O)N(C2CCCCCCC2)N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H26ClFN2O/c1-19(2)18(24)23(16-8-6-4-3-5-7-9-16)22(19)13-14-10-11-15(21)12-17(14)20/h10-12,16H,3-9,13H2,1-2H3
InChIKeyZQUVGRPDUPTZQN-UHFFFAOYSA-N
XLogP4.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.88
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one (CID 59361398) is 1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one is CC1(C)C(=O)N(C2CCCCCCC2)N1Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one?
The InChIKey is ZQUVGRPDUPTZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN2O/c1-19(2)18(24)23(16-8-6-4-3-5-7-9-16)22(19)13-14-10-11-15(21)12-17(14)20/h10-12,16H,3-9,13H2,1-2H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one?
1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one has a molecular weight of 352.88 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-2-cyclooctyl-4,4-dimethyldiazetidin-3-one is sourced from PubChem (CID 59361398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).