3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one

C14H25F2NO — CID 123943788

IUPAC3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one
SMILESCCCCC(CCCC)CC(=O)N1CC(F)(F)C1
InChIInChI=1S/C14H25F2NO/c1-3-5-7-12(8-6-4-2)9-13(18)17-10-14(15,16)11-17/h12H,3-11H2,1-2H3
InChIKeyNEVYJFFFNWSNQQ-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.85
Rot. Bonds8

About 3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one

3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one (PubChem CID 123943788) has the molecular formula C14H25F2NO and a molecular weight of 261.36 g/mol. Its IUPAC name is 3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one.

Molecular Properties

Compound Name3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one
PubChem CID123943788
Molecular FormulaC14H25F2NO
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one
SMILESCCCCC(CCCC)CC(=O)N1CC(F)(F)C1
InChIInChI=1S/C14H25F2NO/c1-3-5-7-12(8-6-4-2)9-13(18)17-10-14(15,16)11-17/h12H,3-11H2,1-2H3
InChIKeyNEVYJFFFNWSNQQ-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one?
The IUPAC name of 3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one (CID 123943788) is 3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one.
What is the SMILES notation for 3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one?
The canonical SMILES for 3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one is CCCCC(CCCC)CC(=O)N1CC(F)(F)C1.
What is the InChIKey of 3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one?
The InChIKey is NEVYJFFFNWSNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO/c1-3-5-7-12(8-6-4-2)9-13(18)17-10-14(15,16)11-17/h12H,3-11H2,1-2H3.
What are the key properties of 3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one?
3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one has a molecular weight of 261.36 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(3,3-difluoroazetidin-1-yl)heptan-1-one is sourced from PubChem (CID 123943788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).