CAS RN: 1000568-54-6
3-Chloro-4-(trifluoromethyl)phenylacetic acid
- Product code: SSC-000259
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: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
1000568-54-6 / 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
1000568-54-6 | 3-CHLORO-4-(TRIFLUOROMETHYL)PHENYLACETIC ACID | 2-(3-Chloro-4-(trifluoromethyl)phenyl)acetic acid
Basic Information
CAS
1000568-54-6
Multi CAS
No
Molecular Formula
C9H6ClF3O2
Molecular Weight
238.590000
Exact Mass
238.000842
SMILES
C1=CC(=C(C=C1CC(=O)O)Cl)C(F)(F)F
InChI
InChI=1S/C9H6ClF3O2/c10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKey
DMUKXNXYRHYNLA-UHFFFAOYSA-N
Synonyms
1000568-54-6
3-CHLORO-4-(TRIFLUOROMETHYL)PHENYLACETIC ACID
2-(3-Chloro-4-(trifluoromethyl)phenyl)acetic acid
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
MFCD09925368
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.79
TPSA
37.3
LogP / Solubility
WLOGP
2.99
MLOGP
2.63
XLogP3
2.9
Consensus LogP
2.84
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
