(3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride

C12H9ClF3NO2 — CID 30031898

IUPAC(3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H9ClF3NO2/c13-11(19)7-4-10(18)17(6-7)9-3-1-2-8(5-9)12(14,15)16/h1-3,5,7H,4,6H2/t7-/m0/s1
InChIKeyPBVAJCJMSQKCCN-ZETCQYMHSA-N
MW291.66 g/mol
LogP2.82
Rot. Bonds2

About (3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride

(3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride (PubChem CID 30031898) has the molecular formula C12H9ClF3NO2 and a molecular weight of 291.66 g/mol. Its IUPAC name is (3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride
PubChem CID30031898
Molecular FormulaC12H9ClF3NO2
Molecular Weight291.66 g/mol
Exact Mass291.03
IUPAC Name(3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H9ClF3NO2/c13-11(19)7-4-10(18)17(6-7)9-3-1-2-8(5-9)12(14,15)16/h1-3,5,7H,4,6H2/t7-/m0/s1
InChIKeyPBVAJCJMSQKCCN-ZETCQYMHSA-N
XLogP2.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride?
The IUPAC name of (3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride (CID 30031898) is (3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride is O=C(Cl)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride?
The InChIKey is PBVAJCJMSQKCCN-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H9ClF3NO2/c13-11(19)7-4-10(18)17(6-7)9-3-1-2-8(5-9)12(14,15)16/h1-3,5,7H,4,6H2/t7-/m0/s1.
What are the key properties of (3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride?
(3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride has a molecular weight of 291.66 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 30031898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).