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CAS 1133116-03-6 2,2-Difluoro-2-(2-(trifluoromethoxy)phenyl)acetic acid molecular structure lightbox
CAS RN: 1133116-03-6

2,2-Difluoro-2-(2-(trifluoromethoxy)phenyl)acetic acid

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Batchno.20250604 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1133116-03-6
  • Purity/Analytical Methods: >99.0%
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1133116-03-6 / 2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetic acid

2,2-DIFLUORO-2-(2-(TRIFLUOROMETHOXY)PHENYL)ACETIC ACID | 2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetic acid | MFCD11855928

Standard CAS: 1133116-03-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1133116-03-6
Multi CAS
No
Molecular Formula
C9H5F5O3
Molecular Weight
256.130000
Exact Mass
256.015885
SMILES
C1=CC=C(C(=C1)C(C(=O)O)(F)F)OC(F)(F)F
InChI
InChI=1S/C9H5F5O3/c10-8(11,7(15)16)5-3-1-2-4-6(5)17-9(12,13)14/h1-4H,(H,15,16)
InChIKey
JIKMKBRSFLYDPZ-UHFFFAOYSA-N
Synonyms
2,2-DIFLUORO-2-(2-(TRIFLUOROMETHOXY)PHENYL)ACETIC ACID 2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetic acid MFCD11855928 Difluoro[2-(trifluoromethoxy)phenyl]acetic acid SCHEMBL17420774

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.65
TPSA
46.53

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
3.3
Consensus LogP
2.83
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
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)
-2.32

Drug-likeness / Medicinal Chemistry

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

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