(2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one

C9H13ClF3NO2 — CID 129497688

IUPAC(2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC[C@H](Cl)C(=O)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C9H13ClF3NO2/c1-2-6(10)7(15)14-4-3-8(16,5-14)9(11,12)13/h6,16H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeyHCJVBCFYMQHXLR-XPUUQOCRSA-N
MW259.65 g/mol
LogP1.53
Rot. Bonds2

About (2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one

(2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 129497688) has the molecular formula C9H13ClF3NO2 and a molecular weight of 259.65 g/mol. Its IUPAC name is (2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID129497688
Molecular FormulaC9H13ClF3NO2
Molecular Weight259.65 g/mol
Exact Mass259.06
IUPAC Name(2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC[C@H](Cl)C(=O)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C9H13ClF3NO2/c1-2-6(10)7(15)14-4-3-8(16,5-14)9(11,12)13/h6,16H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeyHCJVBCFYMQHXLR-XPUUQOCRSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.65
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one (CID 129497688) is (2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one is CC[C@H](Cl)C(=O)N1CC[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is HCJVBCFYMQHXLR-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H13ClF3NO2/c1-2-6(10)7(15)14-4-3-8(16,5-14)9(11,12)13/h6,16H,2-5H2,1H3/t6-,8-/m0/s1.
What are the key properties of (2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
(2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 259.65 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 129497688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).