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CAS 114973-23-8 5-CHLORO-2-FLUORO-4-(TRIFLUOROMETHYL)ANILINE molecular structure lightbox
CAS RN: 114973-23-8

5-CHLORO-2-FLUORO-4-(TRIFLUOROMETHYL)ANILINE

  • Product code: SSC-014664
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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: ＞97%
  • 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 114973-23-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

114973-23-8 / 5-chloro-2-fluoro-4-(trifluoromethyl)aniline

5-chloro-2-fluoro-4-(trifluoromethyl)aniline | MFCD24638159 | 5-Chloro-2-fluoro-4-(trifluoromethyl)benzenamine

Standard CAS: 114973-23-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114973-23-8
Multi CAS
No
Molecular Formula
C7H4ClF4N
Molecular Weight
213.560000
Exact Mass
212.996840
SMILES
C1=C(C(=CC(=C1F)N)Cl)C(F)(F)F
InChI
InChI=1S/C7H4ClF4N/c8-4-2-6(13)5(9)1-3(4)7(10,11)12/h1-2H,13H2
InChIKey
RLXRNVJPZJTCMU-UHFFFAOYSA-N
Synonyms
5-chloro-2-fluoro-4-(trifluoromethyl)aniline MFCD24638159 5-Chloro-2-fluoro-4-(trifluoromethyl)benzenamine Benzenamine, 5-chloro-2-fluoro-4-(trifluoromethyl)- SCHEMBL9728339

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.82
TPSA
26.02

LogP / Solubility

WLOGP
3.08
MLOGP
2.71
XLogP3
2.9
Consensus LogP
2.9
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-1.84

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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