(2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one

C7H10ClF2NO — CID 129493863

IUPAC(2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one
SMILESCC[C@@H](Cl)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C7H10ClF2NO/c1-2-5(8)6(12)11-3-7(9,10)4-11/h5H,2-4H2,1H3/t5-/m1/s1
InChIKeyQEFDLOATCVTIHJ-RXMQYKEDSA-N
MW197.61 g/mol
LogP1.48
Rot. Bonds2

About (2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one

(2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one (PubChem CID 129493863) has the molecular formula C7H10ClF2NO and a molecular weight of 197.61 g/mol. Its IUPAC name is (2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one
PubChem CID129493863
Molecular FormulaC7H10ClF2NO
Molecular Weight197.61 g/mol
Exact Mass197.04
IUPAC Name(2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one
SMILESCC[C@@H](Cl)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C7H10ClF2NO/c1-2-5(8)6(12)11-3-7(9,10)4-11/h5H,2-4H2,1H3/t5-/m1/s1
InChIKeyQEFDLOATCVTIHJ-RXMQYKEDSA-N
XLogP1.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.61
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 129497688
(2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 129495116
2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 121201266
1-(3,3-difluoroazetidin-1-yl)-2-methoxypropan-1-one
CID 126989694
2-chloro-1-morpholin-4-ylbutan-1-one
CID 62226878
2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 121201142
(2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one
CID 129497057
(2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one
CID 129494862
(2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 129494463
1-[(2S)-2-chlorobutanoyl]piperidine-4-carboxamide
CID 129497512
2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 121202919
bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride
CID 158386943

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one?
The IUPAC name of (2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one (CID 129493863) is (2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one.
What is the SMILES notation for (2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one?
The canonical SMILES for (2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one is CC[C@@H](Cl)C(=O)N1CC(F)(F)C1.
What is the InChIKey of (2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one?
The InChIKey is QEFDLOATCVTIHJ-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H10ClF2NO/c1-2-5(8)6(12)11-3-7(9,10)4-11/h5H,2-4H2,1H3/t5-/m1/s1.
What are the key properties of (2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one?
(2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one has a molecular weight of 197.61 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one is sourced from PubChem (CID 129493863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).