1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine

C6H9ClF3NO2S — CID 165496338

IUPAC1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine
SMILESO=S(=O)(CCl)N1CCCC1C(F)(F)F
InChIInChI=1S/C6H9ClF3NO2S/c7-4-14(12,13)11-3-1-2-5(11)6(8,9)10/h5H,1-4H2
InChIKeyYVYOPYGXHCECTR-UHFFFAOYSA-N
MW251.66 g/mol
LogP1.54
Rot. Bonds2

About 1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine

1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine (PubChem CID 165496338) has the molecular formula C6H9ClF3NO2S and a molecular weight of 251.66 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine
PubChem CID165496338
Molecular FormulaC6H9ClF3NO2S
Molecular Weight251.66 g/mol
Exact Mass251.00
IUPAC Name1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine
SMILESO=S(=O)(CCl)N1CCCC1C(F)(F)F
InChIInChI=1S/C6H9ClF3NO2S/c7-4-14(12,13)11-3-1-2-5(11)6(8,9)10/h5H,1-4H2
InChIKeyYVYOPYGXHCECTR-UHFFFAOYSA-N
XLogP1.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.66
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-2-methyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276438
1-Methylsulfonyl-2-(trifluoromethyl)pyrrolidine
CID 117718438
1-Methylsulfonyl-2-(2,2,2-trifluoroethyl)pyrrolidine
CID 129248399
2-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine
CID 57341073
N-(2-chloroethyl)-N-cyclopentyl-1,1-difluoromethanesulfonamide
CID 63396639
2-(Chloromethyl)-1-(difluoromethylsulfonyl)pyrrolidine
CID 63397740
2-(3-Chloropropyl)-1-(difluoromethylsulfonyl)pyrrolidine
CID 63400433
1-(Difluoromethylsulfonyl)-2-methylpyrrolidine
CID 130617034
(2R)-1-(bromomethylsulfonyl)-2-(difluoromethyl)pyrrolidine
CID 130628615
1-Chloromethanesulfonyl-3,3,4,4-tetrafluoropyrrolidine
CID 130721638
2-(Fluoromethyl)-1-methylsulfonylpyrrolidine
CID 130736486
(2R)-2-(difluoromethyl)-1-methylsulfonylpyrrolidine
CID 130741773

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine?
The IUPAC name of 1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine (CID 165496338) is 1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine is O=S(=O)(CCl)N1CCCC1C(F)(F)F.
What is the InChIKey of 1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine?
The InChIKey is YVYOPYGXHCECTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClF3NO2S/c7-4-14(12,13)11-3-1-2-5(11)6(8,9)10/h5H,1-4H2.
What are the key properties of 1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine?
1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine has a molecular weight of 251.66 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)-2-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 165496338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).