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CAS 10487-10-2 2-Pentanone, 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)- molecular structure lightbox
CAS RN: 10487-10-2

2-Pentanone, 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)-

  • Product code: SSC-006595
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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 10487-10-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

10487-10-2 / 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one

5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one | 1,1,1-trifluoro-2-hydroxy-2-trifluoromethyl-pentan-4-one | 2-Pentanone, 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)-

Standard CAS: 10487-10-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10487-10-2
Multi CAS
Yes
Molecular Formula
C6H6F6O2
Molecular Weight
224.100000
Exact Mass
224.027198
SMILES
CC(=O)CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C6H6F6O2/c1-3(13)2-4(14,5(7,8)9)6(10,11)12/h14H,2H2,1H3
InChIKey
PUQOFPBLAZEPBN-UHFFFAOYSA-N
Synonyms
5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one 1,1,1-trifluoro-2-hydroxy-2-trifluoromethyl-pentan-4-one 2-Pentanone, 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)- MFCD15143413 5,5,5-Trifluoro-4-hydroxy-4-(trifluoromethyl)-2-pentanone

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
32.36
TPSA
37.3

LogP / Solubility

WLOGP
1.82
MLOGP
1.61
XLogP3
1.3
Consensus LogP
1.58
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.79

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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