CAS 397-28-4 3′-(TRIFLUOROMETHYL)[1,1′-BIPHENYL]-4-AMINE molecular structure

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CAS RN: 397-28-4

3′-(TRIFLUOROMETHYL)[1,1′-BIPHENYL]-4-AMINE

Product code: SSC-147406

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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 397-28-4
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
1g	≥95%	0 Out of Stock	Hong Kong	Inquiry

397-28-4 / 4-[3-(trifluoromethyl)phenyl]aniline

Standard CAS: 397-28-4 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

397-28-4

Multi CAS

Yes

Molecular Formula

C13F3H10N

Molecular Weight

237.220000

Exact Mass

237.076534

InChI

InChI=1S/C13H10F3N/c14-13(15,16)11-3-1-2-10(8-11)9-4-6-12(17)7-5-9/h1-8H,17H2

InChIKey

XREKLJQACWAWSV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.08

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

61.29

TPSA

26.02

LogP / Solubility

WLOGP

3.95

MLOGP

3.48

XLogP3

3.7

Consensus LogP

3.71

Log S (ESOL)

-4.26

Class (ESOL)

Slightly soluble

Log S (Ali)

-4.36

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.6

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-1.36

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

3′-(TRIFLUOROMETHYL)[1,1′-BIPHENYL]-4-AMINE

Historical Supply Reference

Reference Pack Sizes

397-28-4 / 4-[3-(trifluoromethyl)phenyl]aniline

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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