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CAS 62679-61-2 4,4-DIFLUORO-1-PHENYL-1,3-BUTANEDIONE molecular structure lightbox
CAS RN: 62679-61-2

4,4-DIFLUORO-1-PHENYL-1,3-BUTANEDIONE

  • Product code: SSC-171949
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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: ≥97%
  • 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 62679-61-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

62679-61-2 / 1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one

Standard CAS: 62679-61-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62679-61-2
Multi CAS
Yes
Molecular Formula
C10F2H8O2
Molecular Weight
198.170000
Exact Mass
198.049236
InChI
InChI=1S/C10H8F2O2/c11-10(12)9(14)6-8(13)7-4-2-1-3-5-7/h1-5,10H,6H2
InChIKey
JTIPWONXTZMDOK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.06
TPSA
37.3

LogP / Solubility

WLOGP
2.42
MLOGP
2.13
XLogP3
2.9
Consensus LogP
2.48
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.32
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)
-2.21

Drug-likeness / Medicinal Chemistry

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

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