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CAS 116640-11-0 Phenol, 3,5-difluoro-4-(trifluoroMethyl)- molecular structure lightbox
CAS RN: 116640-11-0

Phenol, 3,5-difluoro-4-(trifluoroMethyl)-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250110 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-016588
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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 116640-11-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

116640-11-0 / 3,5-difluoro-4-(trifluoromethyl)phenol

3,5-DIFLUORO-4-(TRIFLUOROMETHYL)PHENOL | Phenol, 3,5-difluoro-4-(trifluoromethyl)- | MFCD19441183

Standard CAS: 116640-11-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116640-11-0
Multi CAS
No
Molecular Formula
C7H3F5O
Molecular Weight
198.090000
Exact Mass
198.010406
SMILES
C1=C(C=C(C(=C1F)C(F)(F)F)F)O
InChI
InChI=1S/C7H3F5O/c8-4-1-3(13)2-5(9)6(4)7(10,11)12/h1-2,13H
InChIKey
NAOKJLSRDFRVLJ-UHFFFAOYSA-N
Synonyms
3,5-DIFLUORO-4-(TRIFLUOROMETHYL)PHENOL Phenol, 3,5-difluoro-4-(trifluoromethyl)- MFCD19441183 SCHEMBL759007 DTXSID80557466

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.02
TPSA
20.23

LogP / Solubility

WLOGP
2.69
MLOGP
2.37
XLogP3
2.7
Consensus LogP
2.59
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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)
-2.02

Drug-likeness / Medicinal Chemistry

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

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