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CAS 1186049-30-8 1,1,1-Trifluoro-N-[(2R)-2-pyrrolidinylmethyl]-methanesulfonamide molecular structure lightbox
CAS RN: 1186049-30-8

1,1,1-Trifluoro-N-[(2R)-2-pyrrolidinylmethyl]-methanesulfonamide

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  • Product code: starshine_CAS1186049-30-8
  • Purity/Analytical Methods: >99.0%
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1186049-30-8 / 1,1,1-trifluoro-N-[[(2R)-pyrrolidin-2-yl]methyl]methanesulfonamide

N-[(2S)-2-PYRROLIDINYLMETHYL]-TRIFLUOROMETHANESULFONAMIDE | N-((2S)-2-Pyrrolidinylmethyl)-trifluoromethanesulfonamide | RefChem:822935

Standard CAS: 1186049-30-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1186049-30-8
Multi CAS
Yes
Molecular Formula
C6H11F3N2O2S
Molecular Weight
232.230000
Exact Mass
232.049333
SMILES
C1C[C@@H](NC1)CNS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C6H11F3N2O2S/c7-6(8,9)14(12,13)11-4-5-2-1-3-10-5/h5,10-11H,1-4H2/t5-/m1/s1
InChIKey
RIWFUAUXWIEOTK-RXMQYKEDSA-N
Synonyms
N-[(2S)-2-PYRROLIDINYLMETHYL]-TRIFLUOROMETHANESULFONAMIDE N-((2S)-2-Pyrrolidinylmethyl)-trifluoromethanesulfonamide RefChem:822935 636-067-3 (S)-1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44
TPSA
58.2

LogP / Solubility

WLOGP
0.18
MLOGP
0.16
XLogP3
0.7
Consensus LogP
0.35
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-4.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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