(2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine

C5H7F3INO2S — CID 102316648

IUPAC(2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine
SMILESC[C@@H](I)[C@H]1CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3INO2S/c1-3(9)4-2-10(4)13(11,12)5(6,7)8/h3-4H,2H2,1H3/t3-,4-,10?/m1/s1
InChIKeyQXZMMGISSWKVRD-SQNKIGGZSA-N
MW329.08 g/mol
LogP1.34
Rot. Bonds2

About (2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine

(2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine (PubChem CID 102316648) has the molecular formula C5H7F3INO2S and a molecular weight of 329.08 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine
PubChem CID102316648
Molecular FormulaC5H7F3INO2S
Molecular Weight329.08 g/mol
Exact Mass328.92
IUPAC Name(2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine
SMILESC[C@@H](I)[C@H]1CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3INO2S/c1-3(9)4-2-10(4)13(11,12)5(6,7)8/h3-4H,2H2,1H3/t3-,4-,10?/m1/s1
InChIKeyQXZMMGISSWKVRD-SQNKIGGZSA-N
XLogP1.34
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.08
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(1-tert-butylsulfonylaziridin-2-yl)-2,2-dimethylpropan-1-ol
CID 134963859
(3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine
CID 86276442
(3S,5S)-1-tert-butylsulfonyl-5-propan-2-ylpyrrolidin-3-ol
CID 102393425
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine
CID 162538186
[(2R)-1-(trifluoromethylsulfonyl)pyrrolidin-2-yl]methanol
CID 66261990
1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine
CID 155605857
(3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 86276451
2,5-diethyl-1-(trifluoromethylsulfonyl)pyrrolidine
CID 163429362
3-(trifluoromethylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43172894
(4R)-3-(trifluoromethylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61141627
3,3-dimethyl-1-(trifluoromethylsulfonyl)azetidine
CID 123629088
3,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-sulfonamide
CID 103834061

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine?
The IUPAC name of (2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine (CID 102316648) is (2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine.
What is the SMILES notation for (2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine?
The canonical SMILES for (2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine is C[C@@H](I)[C@H]1CN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine?
The InChIKey is QXZMMGISSWKVRD-SQNKIGGZSA-N. The full InChI is InChI=1S/C5H7F3INO2S/c1-3(9)4-2-10(4)13(11,12)5(6,7)8/h3-4H,2H2,1H3/t3-,4-,10?/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine?
(2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine has a molecular weight of 329.08 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-iodoethyl]-1-(trifluoromethylsulfonyl)aziridine is sourced from PubChem (CID 102316648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).