[email protected]
CAS 116412-99-8 4’-trifluoromethyl-3,4-dimethoxybenzophenone molecular structure lightbox
CAS RN: 116412-99-8

4’-trifluoromethyl-3,4-dimethoxybenzophenone

  • Product code: SSC-016461
GET A QUOTE
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
Request Bulk Quote

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 116412-99-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

116412-99-8 / (3,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone

4'-TRIFLUOROMETHYL-3,4-DIMETHOXYBENZOPHENONE | (3,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone | (3,4-Dimethoxyphenyl)(4-(trifluoromethyl)phenyl)methanone

Standard CAS: 116412-99-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116412-99-8
Multi CAS
No
Molecular Formula
C16H13F3O3
Molecular Weight
310.270000
Exact Mass
310.081679
SMILES
COC1=C(C=C(C=C1)C(=O)C2=CC=C(C=C2)C(F)(F)F)OC
InChI
InChI=1S/C16H13F3O3/c1-21-13-8-5-11(9-14(13)22-2)15(20)10-3-6-12(7-4-10)16(17,18)19/h3-9H,1-2H3
InChIKey
IUAAHGUGVCQZAT-UHFFFAOYSA-N
Synonyms
4'-TRIFLUOROMETHYL-3,4-DIMETHOXYBENZOPHENONE (3,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone (3,4-Dimethoxyphenyl)(4-(trifluoromethyl)phenyl)methanone MFCD16619235 Methanone, (3,4-dimethoxyphenyl)[4-(trifluoromethyl)phenyl]-

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
74.42
TPSA
35.53

LogP / Solubility

WLOGP
3.95
MLOGP
3.49
XLogP3
4.1
Consensus LogP
3.85
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us