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CAS 1187228-26-7 3-(3,5-bis(trifluoroMethyl)phenyl)piperidine molecular structure lightbox
CAS RN: 1187228-26-7

3-(3,5-bis(trifluoroMethyl)phenyl)piperidine

  • Product code: SSC-018654
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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: 0.25g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 1187228-26-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry

1187228-26-7 / 3-[3,5-bis(trifluoromethyl)phenyl]piperidine

3-(3,5-bis(trifluoromethyl)phenyl)piperidine | 3-[3,5-bis(trifluoromethyl)phenyl]piperidine | SCHEMBL15650799

Standard CAS: 1187228-26-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187228-26-7
Multi CAS
No
Molecular Formula
C13H13F6N
Molecular Weight
297.240000
Exact Mass
297.095218
SMILES
C1CC(CNC1)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C13H13F6N/c14-12(15,16)10-4-9(8-2-1-3-20-7-8)5-11(6-10)13(17,18)19/h4-6,8,20H,1-3,7H2
InChIKey
GSZOGLXISPWVQW-UHFFFAOYSA-N
Synonyms
3-(3,5-bis(trifluoromethyl)phenyl)piperidine 3-[3,5-bis(trifluoromethyl)phenyl]piperidine SCHEMBL15650799 MFCD17486990 SY480394

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.29
TPSA
12.03

LogP / Solubility

WLOGP
4.19
MLOGP
3.7
XLogP3
3.8
Consensus LogP
3.9
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

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

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