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CAS 120568-09-4 5-(Trifluoromethyl)isoquinoline molecular structure lightbox
CAS RN: 120568-09-4

5-(Trifluoromethyl)isoquinoline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260308 100mg / 250mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS120568-09-4
  • Purity/Analytical Methods: >99.0%
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120568-09-4 / 5-(trifluoromethyl)isoquinoline

5-(TRIFLUOROMETHYL)ISOQUINOLINE | MFCD11100536 | SCHEMBL11137238

Standard CAS: 120568-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120568-09-4
Multi CAS
No
Molecular Formula
C10H6F3N
Molecular Weight
197.160000
Exact Mass
197.045234
SMILES
C1=CC2=C(C=CN=C2)C(=C1)C(F)(F)F
InChI
InChI=1S/C10H6F3N/c11-10(12,13)9-3-1-2-7-6-14-5-4-8(7)9/h1-6H
InChIKey
BFXXUPORXKYIBL-UHFFFAOYSA-N
Synonyms
5-(TRIFLUOROMETHYL)ISOQUINOLINE MFCD11100536 SCHEMBL11137238 BFXXUPORXKYIBL-UHFFFAOYSA-N BDBM753541

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
Molar refractivity
46.75
TPSA
12.89

LogP / Solubility

WLOGP
3.25
MLOGP
2.86
XLogP3
3
Consensus LogP
3.04
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61

Drug-likeness / Medicinal Chemistry

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

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