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CAS 1133116-05-8 2-(3-Bromo-4-(trifluoromethoxy)phenyl)-2,2-difluoroacetic acid molecular structure lightbox
CAS RN: 1133116-05-8

2-(3-Bromo-4-(trifluoromethoxy)phenyl)-2,2-difluoroacetic acid

  • Product code: SSC-013472
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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 1133116-05-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1133116-05-8 / 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetic acid

2-(3-Bromo-4-(trifluoromethoxy)phenyl)-2,2-difluoroacetic acid | 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetic acid | MFCD11855929

Standard CAS: 1133116-05-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1133116-05-8
Multi CAS
No
Molecular Formula
C9H4BrF5O3
Molecular Weight
335.020000
Exact Mass
333.926400
SMILES
C1=CC(=C(C=C1C(C(=O)O)(F)F)Br)OC(F)(F)F
InChI
InChI=1S/C9H4BrF5O3/c10-5-3-4(8(11,12)7(16)17)1-2-6(5)18-9(13,14)15/h1-3H,(H,16,17)
InChIKey
XMWNWBBKIPEOIQ-UHFFFAOYSA-N
Synonyms
2-(3-Bromo-4-(trifluoromethoxy)phenyl)-2,2-difluoroacetic acid 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetic acid MFCD11855929 [3-Bromo-4-(trifluoromethoxy)phenyl](difluoro)acetic acid C9H4BrF5O3

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.35
TPSA
46.53

LogP / Solubility

WLOGP
3.52
MLOGP
3.12
XLogP3
4
Consensus LogP
3.55
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

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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