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CAS 357-39-1 N,N-Diethyl-1,1,1-trifluoromethanesulfonamide molecular structure lightbox
CAS RN: 357-39-1

N,N-Diethyl-1,1,1-trifluoromethanesulfonamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260628 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
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357-39-1 / N,N-diethyl-1,1,1-trifluoromethanesulfonamide

N,N-diethyl-1,1,1-trifluoromethanesulfonamide | DTXSID701044478 | RefChem:1090416

Standard CAS: 357-39-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
357-39-1
Multi CAS
No
Molecular Formula
C5F3H10NO2S
Molecular Weight
205.200000
Exact Mass
205.038434
SMILES
CCN(CC)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C5H10F3NO2S/c1-3-9(4-2)12(10,11)5(6,7)8/h3-4H2,1-2H3
InChIKey
SWNGTCLXUUOMAM-UHFFFAOYSA-N
Synonyms
N,N-diethyl-1,1,1-trifluoromethanesulfonamide DTXSID701044478 RefChem:1090416 DTXCID201526641 N,N-diethyl-trifluoromethanesulfonamide

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
37.9
TPSA
37.38

LogP / Solubility

WLOGP
1.18
MLOGP
1.04
XLogP3
1.5
Consensus LogP
1.24
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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