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CAS 1148050-30-9 3-(4-Bromophenyl)-1,1,1-trifluoro-2-propanol molecular structure lightbox
CAS RN: 1148050-30-9

3-(4-Bromophenyl)-1,1,1-trifluoro-2-propanol

  • Product code: SSC-014538
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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, 5g
  • 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 1148050-30-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

1148050-30-9 / 3-(4-bromophenyl)-1,1,1-trifluoropropan-2-ol

3-(4-BROMOPHENYL)-1,1,1-TRIFLUORO-2-PROPANOL | 3-(4-Bromophenyl)-1,1,1-trifluoropropan-2-ol | MFCD16615965

Standard CAS: 1148050-30-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1148050-30-9
Multi CAS
No
Molecular Formula
C9H8BrF3O
Molecular Weight
269.060000
Exact Mass
267.971060
SMILES
C1=CC(=CC=C1CC(C(F)(F)F)O)Br
InChI
InChI=1S/C9H8BrF3O/c10-7-3-1-6(2-4-7)5-8(14)9(11,12)13/h1-4,8,14H,5H2
InChIKey
NUQKLBWHNGSIIU-UHFFFAOYSA-N
Synonyms
3-(4-BROMOPHENYL)-1,1,1-TRIFLUORO-2-PROPANOL 3-(4-Bromophenyl)-1,1,1-trifluoropropan-2-ol MFCD16615965 Benzeneethanol, 4-bromo-alpha-(trifluoromethyl)- DTXSID00648865

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.91
TPSA
20.23

LogP / Solubility

WLOGP
2.91
MLOGP
2.57
XLogP3
3.4
Consensus LogP
2.96
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
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)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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