[email protected]
CAS 1016804-69-5 N-(2-cyanophenyl)-3,4-difluorobenzamide molecular structure lightbox
CAS RN: 1016804-69-5

N-(2-cyanophenyl)-3,4-difluorobenzamide

  • Product code: SSC-002574
GET A QUOTE
Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1016804-69-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 1 In Stock Beijing Inquiry
1g >95% 1 In Stock Hong Kong Inquiry
0.1g -- 0 Out of Stock Shanghai Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g -- 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry

1016804-69-5 / N-(2-cyanophenyl)-3,4-difluorobenzamide

N-(2-Cyanophenyl)-3,4-difluorobenzamide | MFCD09948866 | Benzamide, N-(2-cyanophenyl)-3,4-difluoro-

Standard CAS: 1016804-69-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1016804-69-5
Multi CAS
Yes
Molecular Formula
C14H8F2N2O
Molecular Weight
258.220000
Exact Mass
258.060469
SMILES
C1=CC=C(C(=C1)C#N)NC(=O)C2=CC(=C(C=C2)F)F
InChI
InChI=1S/C14H8F2N2O/c15-11-6-5-9(7-12(11)16)14(19)18-13-4-2-1-3-10(13)8-17/h1-7H,(H,18,19)
InChIKey
PBULRHDQXUTYML-UHFFFAOYSA-N
Synonyms
N-(2-Cyanophenyl)-3,4-difluorobenzamide MFCD09948866 Benzamide, N-(2-cyanophenyl)-3,4-difluoro- AKOS000191733 AS-31977

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.47
TPSA
52.89

LogP / Solubility

WLOGP
3.09
MLOGP
2.73
XLogP3
3.2
Consensus LogP
3.01
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us