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CAS 1007802-68-7 N-(4-cyanophenyl)-3,4-difluorobenzamide molecular structure lightbox
CAS RN: 1007802-68-7

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

  • Product code: SSC-001497
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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: 0.25g, 0.1g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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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 1007802-68-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 5 In Stock Hong Kong Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
1g >97% 1 In Stock Shenzhen Inquiry

1007802-68-7 / N-(4-cyanophenyl)-3,4-difluorobenzamide

N-(4-Cyanophenyl)-3,4-difluorobenzamide | MFCD09951416 | Benzamide, N-(4-cyanophenyl)-3,4-difluoro-

Standard CAS: 1007802-68-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1007802-68-7
Multi CAS
Yes
Molecular Formula
C14H8F2N2O
Molecular Weight
258.220000
Exact Mass
258.060469
SMILES
C1=CC(=CC=C1C#N)NC(=O)C2=CC(=C(C=C2)F)F
InChI
InChI=1S/C14H8F2N2O/c15-12-6-3-10(7-13(12)16)14(19)18-11-4-1-9(8-17)2-5-11/h1-7H,(H,18,19)
InChIKey
FAFJFXFBZWYJKC-UHFFFAOYSA-N
Synonyms
N-(4-Cyanophenyl)-3,4-difluorobenzamide MFCD09951416 Benzamide, N-(4-cyanophenyl)-3,4-difluoro- AKOS000195603 AS-32338

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
2.7
Consensus LogP
2.84
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

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