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CAS 117539-59-0 1-BROMO-5-(TRIFLUOROMETHYL)NAPHTHALENE molecular structure lightbox
CAS RN: 117539-59-0

1-BROMO-5-(TRIFLUOROMETHYL)NAPHTHALENE

  • Product code: SSC-017401
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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 117539-59-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

117539-59-0 / 1-bromo-5-(trifluoromethyl)naphthalene

1-BROMO-5-(TRIFLUOROMETHYL)NAPHTHALENE | DTXSID80660161 | RefChem:228638

Standard CAS: 117539-59-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117539-59-0
Multi CAS
No
Molecular Formula
C11H6BrF3
Molecular Weight
275.060000
Exact Mass
273.960500
SMILES
C1=CC2=C(C=CC=C2Br)C(=C1)C(F)(F)F
InChI
InChI=1S/C11H6BrF3/c12-10-6-2-3-7-8(10)4-1-5-9(7)11(13,14)15/h1-6H
InChIKey
MMRSUDXSSYTCRV-UHFFFAOYSA-N
Synonyms
1-BROMO-5-(TRIFLUOROMETHYL)NAPHTHALENE DTXSID80660161 RefChem:228638 DTXCID90610910 Naphthalene,1-bromo-5-(trifluoromethyl)-

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
H-bond acceptors
3
Molar refractivity
56.65
TPSA
0.0000

LogP / Solubility

WLOGP
4.62
MLOGP
4.08
XLogP3
4.7
Consensus LogP
4.47
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.12

Drug-likeness / Medicinal Chemistry

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

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