1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one

C21H25ClFNO — CID 59248942

IUPAC1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H25ClFNO/c1-21(2)19(13-3-4-17(23)16(22)10-13)24(20(21)25)18-14-6-11-5-12(8-14)9-15(18)7-11/h3-4,10-12,14-15,18-19H,5-9H2,1-2H3
InChIKeyJVWMEWPZXUEDMF-UHFFFAOYSA-N
MW361.89 g/mol
LogP5.21
Rot. Bonds2

About 1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one

1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one (PubChem CID 59248942) has the molecular formula C21H25ClFNO and a molecular weight of 361.89 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one
PubChem CID59248942
Molecular FormulaC21H25ClFNO
Molecular Weight361.89 g/mol
Exact Mass361.16
IUPAC Name1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H25ClFNO/c1-21(2)19(13-3-4-17(23)16(22)10-13)24(20(21)25)18-14-6-11-5-12(8-14)9-15(18)7-11/h3-4,10-12,14-15,18-19H,5-9H2,1-2H3
InChIKeyJVWMEWPZXUEDMF-UHFFFAOYSA-N
XLogP5.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.89
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one?
The IUPAC name of 1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one (CID 59248942) is 1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one?
The canonical SMILES for 1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one?
The InChIKey is JVWMEWPZXUEDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO/c1-21(2)19(13-3-4-17(23)16(22)10-13)24(20(21)25)18-14-6-11-5-12(8-14)9-15(18)7-11/h3-4,10-12,14-15,18-19H,5-9H2,1-2H3.
What are the key properties of 1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one?
1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one has a molecular weight of 361.89 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-(3-chloro-4-fluorophenyl)-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 59248942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).