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CAS 1152568-45-0 (1-(3-(TRIFLUOROMETHYL)PHENYL)CYCLOPENTYL)METHANAMINE molecular structure lightbox
CAS RN: 1152568-45-0

(1-(3-(TRIFLUOROMETHYL)PHENYL)CYCLOPENTYL)METHANAMINE

  • Product code: SSC-014973
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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: 1g
  • 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 1152568-45-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1152568-45-0 / [1-[3-(trifluoromethyl)phenyl]cyclopentyl]methanamine

(1-(3-(Trifluoromethyl)phenyl)cyclopentyl)methanamine | {1-[3-(trifluoromethyl)phenyl]cyclopentyl}methanamine | MFCD10690922

Standard CAS: 1152568-45-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1152568-45-0
Multi CAS
No
Molecular Formula
C13H16F3N
Molecular Weight
243.270000
Exact Mass
243.123484
SMILES
C1CCC(C1)(CN)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C13H16F3N/c14-13(15,16)11-5-3-4-10(8-11)12(9-17)6-1-2-7-12/h3-5,8H,1-2,6-7,9,17H2
InChIKey
VZMRAPSRBGTZOB-UHFFFAOYSA-N
Synonyms
(1-(3-(Trifluoromethyl)phenyl)cyclopentyl)methanamine {1-[3-(trifluoromethyl)phenyl]cyclopentyl}methanamine MFCD10690922 1-[3-(Trifluoromethyl)phenyl]cyclopentanemethanamine (1-[3-(trifluoromethyl)phenyl]cyclopentyl)methanamine

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.64
TPSA
26.02

LogP / Solubility

WLOGP
3.48
MLOGP
3.06
XLogP3
3.5
Consensus LogP
3.35
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly 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)
-1.74

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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