[email protected]
CAS 109134-07-8 (3-TRIFLUOROMETHYLPHENYL)-CARBAMIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 109134-07-8

(3-TRIFLUOROMETHYLPHENYL)-CARBAMIC ACID TERT-BUTYL ESTER

  • Product code: SSC-010252
GET A QUOTE
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: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 109134-07-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

109134-07-8 / tert-butyl N-[3-(trifluoromethyl)phenyl]carbamate

tert-Butyl (3-(trifluoromethyl)phenyl)carbamate | 3-(N-BOC-Amino)benzotrifluoride | Tert-butyl N-[3-(trifluoromethyl)phenyl]carbamate

Standard CAS: 109134-07-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
109134-07-8
Multi CAS
No
Molecular Formula
C12H14F3NO2
Molecular Weight
261.240000
Exact Mass
261.097663
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=C1)C(F)(F)F
InChI
InChI=1S/C12H14F3NO2/c1-11(2,3)18-10(17)16-9-6-4-5-8(7-9)12(13,14)15/h4-7H,1-3H3,(H,16,17)
InChIKey
PLLZDOLFXQKWQG-UHFFFAOYSA-N
Synonyms
tert-Butyl (3-(trifluoromethyl)phenyl)carbamate 3-(N-BOC-Amino)benzotrifluoride Tert-butyl N-[3-(trifluoromethyl)phenyl]carbamate MFCD11040633 (3-TRIFLUOROMETHYLPHENYL)-CARBAMIC ACID TERT-BUTYL ESTER

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.3
TPSA
38.33

LogP / Solubility

WLOGP
4.05
MLOGP
3.57
XLogP3
3.7
Consensus LogP
3.77
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.44

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us