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CAS 1195677-97-4 4-Iodo-2-(trifluoromethyl)benzamide molecular structure lightbox
CAS RN: 1195677-97-4

4-Iodo-2-(trifluoromethyl)benzamide

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  • Product code: starshine_CAS1195677-97-4
  • Purity/Analytical Methods: >99.0%
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1195677-97-4 / 4-iodo-2-(trifluoromethyl)benzamide

4-Iodo-2-(trifluoromethyl)benzamide | MFCD18398134 | SCHEMBL31717592

Standard CAS: 1195677-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1195677-97-4
Multi CAS
No
Molecular Formula
C8H5F3INO
Molecular Weight
315.030000
Exact Mass
314.936800
SMILES
C1=CC(=C(C=C1I)C(F)(F)F)C(=O)N
InChI
InChI=1S/C8H5F3INO/c9-8(10,11)6-3-4(12)1-2-5(6)7(13)14/h1-3H,(H2,13,14)
InChIKey
GKEIYLVQJSXKTQ-UHFFFAOYSA-N
Synonyms
4-Iodo-2-(trifluoromethyl)benzamide MFCD18398134 SCHEMBL31717592 AKOS027440771 BS-14605

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.68
TPSA
43.09

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
1.3
Consensus LogP
1.95
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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