2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride

C8H15ClF2N2O — CID 22741702

IUPAC2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride
SMILESCC(C)C(N)C(=O)N1CC(F)(F)C1.Cl
InChIInChI=1S/C8H14F2N2O.ClH/c1-5(2)6(11)7(13)12-3-8(9,10)4-12;/h5-6H,3-4,11H2,1-2H3;1H
InChIKeyKSHSDKUIWRQHKO-UHFFFAOYSA-N
MW228.67 g/mol
LogP0.87
Rot. Bonds2

About 2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride

2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride (PubChem CID 22741702) has the molecular formula C8H15ClF2N2O and a molecular weight of 228.67 g/mol. Its IUPAC name is 2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride
PubChem CID22741702
Molecular FormulaC8H15ClF2N2O
Molecular Weight228.67 g/mol
Exact Mass228.08
IUPAC Name2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride
SMILESCC(C)C(N)C(=O)N1CC(F)(F)C1.Cl
InChIInChI=1S/C8H14F2N2O.ClH/c1-5(2)6(11)7(13)12-3-8(9,10)4-12;/h5-6H,3-4,11H2,1-2H3;1H
InChIKeyKSHSDKUIWRQHKO-UHFFFAOYSA-N
XLogP0.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 129494357
2-Amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one
CID 10261972
2-Amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one
CID 10263751
2-Amino-1-(3-fluoroazetidin-1-yl)-3-methylbutan-1-one
CID 10419667
(2S,3S)-2-amino-1-(3-fluoro-azetidin-1-yl)-3-methyl-pentan-1-one
CID 12093787
3-[N-(methyl)trifluoroacetamido]-2-methylazetidine hydrochloride
CID 20087916
(2S,3R)-2-Amino-1-(3-fluoro-1-azetidinyl)-3-methyl-1-pentanone
CID 21300098
2-Amino-1-(3,3-difluoroazetidin-1-yl)-3-methylpentan-1-one;hydrochloride
CID 22741688
2-Amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride
CID 22741703
2-amino-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 24694869
(R)-2-Amino-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 28181729
(2S)-2-amino-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 28181731

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride (CID 22741702) is 2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride is CC(C)C(N)C(=O)N1CC(F)(F)C1.Cl.
What is the InChIKey of 2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride?
The InChIKey is KSHSDKUIWRQHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O.ClH/c1-5(2)6(11)7(13)12-3-8(9,10)4-12;/h5-6H,3-4,11H2,1-2H3;1H.
What are the key properties of 2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride?
2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride has a molecular weight of 228.67 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 22741702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).