1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one

C13H18F5NO — CID 137499386

IUPAC1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CC(C2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H18F5NO/c14-12(15)4-1-9(2-5-12)10-7-19(8-10)11(20)3-6-13(16,17)18/h9-10H,1-8H2
InChIKeyXCLHUBSFWJQYLI-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.61
Rot. Bonds3

About 1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 137499386) has the molecular formula C13H18F5NO and a molecular weight of 299.28 g/mol. Its IUPAC name is 1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID137499386
Molecular FormulaC13H18F5NO
Molecular Weight299.28 g/mol
Exact Mass299.13
IUPAC Name1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CC(C2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H18F5NO/c14-12(15)4-1-9(2-5-12)10-7-19(8-10)11(20)3-6-13(16,17)18/h9-10H,1-8H2
InChIKeyXCLHUBSFWJQYLI-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 137499386) is 1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CC(C2CCC(F)(F)CC2)C1.
What is the InChIKey of 1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is XCLHUBSFWJQYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F5NO/c14-12(15)4-1-9(2-5-12)10-7-19(8-10)11(20)3-6-13(16,17)18/h9-10H,1-8H2.
What are the key properties of 1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 299.28 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-difluorocyclohexyl)azetidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 137499386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).