[email protected]
CAS 1133115-34-0 N-t-Butyl-5-fluoro-2-nitroaniline molecular structure lightbox
CAS RN: 1133115-34-0

N-t-Butyl-5-fluoro-2-nitroaniline

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260308 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1133115-34-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1133115-34-0 / N-tert-butyl-5-fluoro-2-nitroaniline

N-t-Butyl-5-fluoro-2-nitroaniline | N-(tert-Butyl)-5-fluoro-2-nitroaniline | N-tert-butyl-5-fluoro-2-nitroaniline

Standard CAS: 1133115-34-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1133115-34-0
Multi CAS
No
Molecular Formula
C10H13FN2O2
Molecular Weight
212.220000
Exact Mass
212.096106
SMILES
CC(C)(C)NC1=C(C=CC(=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C10H13FN2O2/c1-10(2,3)12-8-6-7(11)4-5-9(8)13(14)15/h4-6,12H,1-3H3
InChIKey
PDPODKJJJYTBIM-UHFFFAOYSA-N
Synonyms
N-t-Butyl-5-fluoro-2-nitroaniline N-(tert-Butyl)-5-fluoro-2-nitroaniline N-tert-butyl-5-fluoro-2-nitroaniline MFCD11855826 DTXSID60675011

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.43
TPSA
55.17

LogP / Solubility

WLOGP
2.94
MLOGP
2.59
XLogP3
3.2
Consensus LogP
2.91
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-1.92

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

Customers Also Viewed

Get In Touch

Contact Us