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CAS 1017778-08-3 2-METHYL-5-(TRIFLUOROMETHYL)CINNAMIC ACID molecular structure lightbox
CAS RN: 1017778-08-3

2-METHYL-5-(TRIFLUOROMETHYL)CINNAMIC ACID

  • Product code: SSC-002772
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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 1017778-08-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1017778-08-3 / (E)-3-[2-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid

2-METHYL-5-(TRIFLUOROMETHYL)CINNAMIC ACID | MFCD09832288 | (E)-3-[2-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid

Standard CAS: 1017778-08-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1017778-08-3
Multi CAS
Yes
Molecular Formula
C11H9F3O2
Molecular Weight
230.180000
Exact Mass
230.055464
SMILES
CC1=C(C=C(C=C1)C(F)(F)F)/C=C/C(=O)O
InChI
InChI=1S/C11H9F3O2/c1-7-2-4-9(11(12,13)14)6-8(7)3-5-10(15)16/h2-6H,1H3,(H,15,16)/b5-3+
InChIKey
FJMNLFRMBNXMRQ-HWKANZROSA-N
Synonyms
2-METHYL-5-(TRIFLUOROMETHYL)CINNAMIC ACID MFCD09832288 (E)-3-[2-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid (2E)-3-[2-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid (E)-3-(2-methyl-5-(trifluoromethyl)phenyl)acrylic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.85
TPSA
37.3

LogP / Solubility

WLOGP
3.11
MLOGP
2.74
XLogP3
3.1
Consensus LogP
2.98
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-1.91

Drug-likeness / Medicinal Chemistry

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

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