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CAS 1092461-35-2 3-BroMo-5-(trifluoroMethoxy)-phenylacetic acid molecular structure lightbox
CAS RN: 1092461-35-2

3-BroMo-5-(trifluoroMethoxy)-phenylacetic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260420 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1092461-35-2
  • Purity/Analytical Methods: >99.0%
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1092461-35-2 / 2-[3-bromo-5-(trifluoromethoxy)phenyl]acetic acid

3-BROMO-5-(TRIFLUOROMETHOXY)PHENYLACETIC ACID | 2-(3-Bromo-5-(trifluoromethoxy)phenyl)acetic acid | 2-[3-bromo-5-(trifluoromethoxy)phenyl]acetic acid

Standard CAS: 1092461-35-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1092461-35-2
Multi CAS
Yes
Molecular Formula
C9H6BrF3O3
Molecular Weight
299.040000
Exact Mass
297.945240
SMILES
C1=C(C=C(C=C1OC(F)(F)F)Br)CC(=O)O
InChI
InChI=1S/C9H6BrF3O3/c10-6-1-5(3-8(14)15)2-7(4-6)16-9(11,12)13/h1-2,4H,3H2,(H,14,15)
InChIKey
PEBPBUMXKAQCGP-UHFFFAOYSA-N
Synonyms
3-BROMO-5-(TRIFLUOROMETHOXY)PHENYLACETIC ACID 2-(3-Bromo-5-(trifluoromethoxy)phenyl)acetic acid 2-[3-bromo-5-(trifluoromethoxy)phenyl]acetic acid 3-BroMo-5-(trifluoroMethoxy)-phenylacetic acid MFCD11519378

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.16
TPSA
46.53

LogP / Solubility

WLOGP
2.97
MLOGP
2.63
XLogP3
3.3
Consensus LogP
2.97
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly 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)
-2.43

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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