1-(2-adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one

C22H25ClF3NO — CID 46185107

IUPAC1-(2-adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C22H25ClF3NO/c1-21(2)19(15-4-3-5-16(17(15)23)22(24,25)26)27(20(21)28)18-13-7-11-6-12(9-13)10-14(18)8-11/h3-5,11-14,18-19H,6-10H2,1-2H3
InChIKeyRXLDMMIHSZDSDD-UHFFFAOYSA-N
MW411.90 g/mol
LogP6.09
Rot. Bonds2

About 1-(2-adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one

1-(2-adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one (PubChem CID 46185107) has the molecular formula C22H25ClF3NO and a molecular weight of 411.90 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one
PubChem CID46185107
Molecular FormulaC22H25ClF3NO
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name1-(2-adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C22H25ClF3NO/c1-21(2)19(15-4-3-5-16(17(15)23)22(24,25)26)27(20(21)28)18-13-7-11-6-12(9-13)10-14(18)8-11/h3-5,11-14,18-19H,6-10H2,1-2H3
InChIKeyRXLDMMIHSZDSDD-UHFFFAOYSA-N
XLogP6.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.90
LogP ≤ 56.09
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-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one?
The IUPAC name of 1-(2-adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one (CID 46185107) is 1-(2-adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 1-(2-adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one?
The canonical SMILES for 1-(2-adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 1-(2-adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one?
The InChIKey is RXLDMMIHSZDSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO/c1-21(2)19(15-4-3-5-16(17(15)23)22(24,25)26)27(20(21)28)18-13-7-11-6-12(9-13)10-14(18)8-11/h3-5,11-14,18-19H,6-10H2,1-2H3.
What are the key properties of 1-(2-adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one?
1-(2-adamantyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one has a molecular weight of 411.90 g/mol, XLogP of 6.09, 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-[2-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 46185107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).