[email protected]
CAS 111185-41-2 1H-Pyrrole, 2,5-dihydro-1-(trifluoroacetyl)- (9CI) molecular structure lightbox
CAS RN: 111185-41-2

1H-Pyrrole, 2,5-dihydro-1-(trifluoroacetyl)- (9CI)

  • Product code: SSC-012045
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 111185-41-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

111185-41-2 / 1-(2,5-dihydropyrrol-1-yl)-2,2,2-trifluoroethanone

1-(trifluoroacetyl)-2,5-dihydro-1H-pyrrole | 1-(2,5-Dihydro-1H-pyrrol-1-yl)-2,2,2-trifluoroethanone | MFCD18064643

Standard CAS: 111185-41-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111185-41-2
Multi CAS
No
Molecular Formula
C6H6F3NO
Molecular Weight
165.110000
Exact Mass
165.040148
SMILES
C1C=CCN1C(=O)C(F)(F)F
InChI
InChI=1S/C6H6F3NO/c7-6(8,9)5(11)10-3-1-2-4-10/h1-2H,3-4H2
InChIKey
LMPPMSXOYNPRQC-UHFFFAOYSA-N
Synonyms
1-(trifluoroacetyl)-2,5-dihydro-1H-pyrrole 1-(2,5-Dihydro-1H-pyrrol-1-yl)-2,2,2-trifluoroethanone MFCD18064643 1-(2,5-dihydropyrrol-1-yl)-2,2,2-trifluoroethanone 1H-Pyrrole, 2,5-dihydro-1-(trifluoroacetyl)- (9CI)

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.5
H-bond acceptors
1
Molar refractivity
31.77
TPSA
20.31

LogP / Solubility

WLOGP
0.95
MLOGP
0.83
XLogP3
1.1
Consensus LogP
0.96
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us