(2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one

C9H14ClF2NO — CID 129499183

IUPAC(2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC[C@H](Cl)C(=O)N1CC[C@@H](C(F)F)C1
InChIInChI=1S/C9H14ClF2NO/c1-2-7(10)9(14)13-4-3-6(5-13)8(11)12/h6-8H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyROAZABKIFZCVFI-RQJHMYQMSA-N
MW225.67 g/mol
LogP2.12
Rot. Bonds3

About (2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one

(2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 129499183) has the molecular formula C9H14ClF2NO and a molecular weight of 225.67 g/mol. Its IUPAC name is (2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID129499183
Molecular FormulaC9H14ClF2NO
Molecular Weight225.67 g/mol
Exact Mass225.07
IUPAC Name(2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC[C@H](Cl)C(=O)N1CC[C@@H](C(F)F)C1
InChIInChI=1S/C9H14ClF2NO/c1-2-7(10)9(14)13-4-3-6(5-13)8(11)12/h6-8H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyROAZABKIFZCVFI-RQJHMYQMSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one (CID 129499183) is (2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one is CC[C@H](Cl)C(=O)N1CC[C@@H](C(F)F)C1.
What is the InChIKey of (2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is ROAZABKIFZCVFI-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14ClF2NO/c1-2-7(10)9(14)13-4-3-6(5-13)8(11)12/h6-8H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of (2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one?
(2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 225.67 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 129499183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).