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CAS 210107-38-3 3-(4-Iodophenyl)-3-(trifluoromethyl)-3H-diazirine molecular structure lightbox
CAS RN: 210107-38-3

3-(4-Iodophenyl)-3-(trifluoromethyl)-3H-diazirine

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5 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250222 50mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260424 100mg In stock Shanghai Inquiry
Batchno.20260522 1g Out of stock Inquiry
Batchno.20260123 250mg In stock Shanghai Inquiry
Batchno.20250914 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS210107-38-3
  • Purity/Analytical Methods: >99.0%
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210107-38-3 / 3-(4-iodophenyl)-3-(trifluoromethyl)diazirine

Standard CAS: 210107-38-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210107-38-3
Multi CAS
No
Molecular Formula
C8H4F3IN2
Molecular Weight
312.030000
Exact Mass
311.937130
SMILES
C1=CC(=CC=C1C2(N=N2)C(F)(F)F)I
InChI
InChI=1S/C8H4F3IN2/c9-8(10,11)7(13-14-7)5-1-3-6(12)4-2-5/h1-4H
InChIKey
QMYGXRDNWWFSMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.75
TPSA
24.72

LogP / Solubility

WLOGP
3.47
MLOGP
3.07
XLogP3
3.6
Consensus LogP
3.38
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly 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)
-2.16

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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