[email protected]
CAS 1682-04-8 4-BroMo-2,3,5,6-tetrafluoroanisole molecular structure lightbox
CAS RN: 1682-04-8

4-BroMo-2,3,5,6-tetrafluoroanisole

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251014 1g / 5g / 10g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1682-04-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1682-04-8 / 1-bromo-2,3,5,6-tetrafluoro-4-methoxybenzene

Standard CAS: 1682-04-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1682-04-8
Multi CAS
No
Molecular Formula
C7H3BrF4O
Molecular Weight
259.000000
Exact Mass
257.930340
SMILES
COC1=C(C(=C(C(=C1F)F)Br)F)F
InChI
InChI=1S/C7H3BrF4O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
InChIKey
NLWGEYNHXVCHOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.53
TPSA
9.23

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
3
Consensus LogP
2.89
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly 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)
-2.16

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us