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CAS 1103894-71-8 2-(Trifluoromethoxy)-L-phenylalanine molecular structure lightbox
CAS RN: 1103894-71-8

2-(Trifluoromethoxy)-L-phenylalanine

  • Product code: SSC-011474
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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 1103894-71-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1103894-71-8 / (2S)-2-amino-3-[2-(trifluoromethoxy)phenyl]propanoic acid

2-(TRIFLUOROMETHOXY)-DL-PHENYLALANINE | 2-amino-3-[2-(trifluoromethoxy)phenyl]propanoic acid | MFCD07371965

Standard CAS: 1103894-71-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1103894-71-8
Multi CAS
Yes
Molecular Formula
C10H10F3NO3
Molecular Weight
249.190000
Exact Mass
249.061278
SMILES
C1=CC=C(C(=C1)C[C@@H](C(=O)O)N)OC(F)(F)F
InChI
InChI=1S/C10H10F3NO3/c11-10(12,13)17-8-4-2-1-3-6(8)5-7(14)9(15)16/h1-4,7H,5,14H2,(H,15,16)/t7-/m0/s1
InChIKey
ILPKLBNKYRAICX-ZETCQYMHSA-N
Synonyms
2-(TRIFLUOROMETHOXY)-DL-PHENYLALANINE 2-amino-3-[2-(trifluoromethoxy)phenyl]propanoic acid MFCD07371965 2-Amino-3-(2-(trifluoromethoxy)phenyl)propanoic acid SBB100545

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.44
TPSA
72.55

LogP / Solubility

WLOGP
1.54
MLOGP
1.36
XLogP3
-0.2
Consensus LogP
0.9
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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