(2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine

C9H16F3NO2S — CID 102306726

IUPAC(2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine
SMILESCCC[C@@H]1[C@H](CCC)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-3-5-7-8(6-4-2)13(7)16(14,15)9(10,11)12/h7-8H,3-6H2,1-2H3/t7-,8+,13?
InChIKeyPTTLHDPXZQADGX-RKSAZJRESA-N
MW259.29 g/mol
LogP2.49
Rot. Bonds5

About (2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine

(2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine (PubChem CID 102306726) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is (2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine.

Molecular Properties

Compound Name(2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine
PubChem CID102306726
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name(2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine
SMILESCCC[C@@H]1[C@H](CCC)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-3-5-7-8(6-4-2)13(7)16(14,15)9(10,11)12/h7-8H,3-6H2,1-2H3/t7-,8+,13?
InChIKeyPTTLHDPXZQADGX-RKSAZJRESA-N
XLogP2.49
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine
CID 56641582
(1S,8R)-9-(trifluoromethylsulfonyl)-9-azabicyclo[6.1.0]nonane
CID 177854969
(2S)-2-octyl-1-(trifluoromethylsulfonyl)aziridine
CID 177854972
2,2,2-Trifluoroethyl 2,3-dipropylaziridine-1-sulfonate
CID 177854979
2,5-Diethyl-1-(trifluoromethylsulfonyl)pyrrolidine
CID 163429362
2-Butyl-5-methyl-1-(trifluoromethylsulfonyl)pyrrolidine
CID 163478786
1,1,1-trifluoro-N-methyl-N-pentadecan-8-ylmethanesulfonamide
CID 169839867
2-Octyl-1-(trifluoromethylsulfonyl)aziridine
CID 24180416
2,3-Dipropyl-1-(trifluoromethylsulfonyl)aziridine
CID 76383277
9-(Trifluoromethylsulfonyl)-9-azabicyclo[6.1.0]nonane
CID 101965675
2-Decyl-1-methylsulfonylaziridine
CID 86091170
(2R)-2-decyl-1-methylsulfonylaziridine
CID 101386895

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine?
The IUPAC name of (2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine (CID 102306726) is (2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine.
What is the SMILES notation for (2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine?
The canonical SMILES for (2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine is CCC[C@@H]1[C@H](CCC)N1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine?
The InChIKey is PTTLHDPXZQADGX-RKSAZJRESA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-3-5-7-8(6-4-2)13(7)16(14,15)9(10,11)12/h7-8H,3-6H2,1-2H3/t7-,8+,13?.
What are the key properties of (2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine?
(2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine has a molecular weight of 259.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dipropyl-1-(trifluoromethylsulfonyl)aziridine is sourced from PubChem (CID 102306726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).