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CAS 1271475-01-4 2,2-DIFLUORO-1-(3-FLUOROPHENYL)ETHANONE molecular structure lightbox
CAS RN: 1271475-01-4

2,2-DIFLUORO-1-(3-FLUOROPHENYL)ETHANONE

  • Product code: SSC-034648
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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 1271475-01-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1271475-01-4 / 2,2-difluoro-1-(3-fluorophenyl)ethanone

Standard CAS: 1271475-01-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1271475-01-4
Multi CAS
No
Molecular Formula
C8H5F3O
Molecular Weight
174.120000
Exact Mass
174.029249
SMILES
C1=CC(=CC(=C1)F)C(=O)C(F)F
InChI
InChI=1S/C8H5F3O/c9-6-3-1-2-5(4-6)7(12)8(10)11/h1-4,8H
InChIKey
MUYTXOKNCZOKJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
36.73
TPSA
17.07

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
2.6
Consensus LogP
2.29
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-2.17

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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