CAS RN: 1187385-82-5
2-Bromo-5-iodo-4-nitrobenzotrifluoride
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1187385-82-5
- Purity/Analytical Methods: >99.0%
1187385-82-5 / 1-bromo-4-iodo-5-nitro-2-(trifluoromethyl)benzene
1-Bromo-4-iodo-5-nitro-2-(trifluoromethyl)benzene | 2-Bromo-5-iodo-4-nitrobenzotrifluoride | C7H2BrF3INO2
Basic Information
CAS
1187385-82-5
Multi CAS
No
Molecular Formula
C7H2BrF3INO2
Molecular Weight
395.900000
Exact Mass
394.826570
SMILES
C1=C(C(=CC(=C1I)[N+](=O)[O-])Br)C(F)(F)F
InChI
InChI=1S/C7H2BrF3INO2/c8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11/h1-2H
InChIKey
VKMQPFOZIBWBPJ-UHFFFAOYSA-N
Synonyms
1-Bromo-4-iodo-5-nitro-2-(trifluoromethyl)benzene
2-Bromo-5-iodo-4-nitrobenzotrifluoride
C7H2BrF3INO2
MFCD12913962
DTXSID20675355
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
58.52
TPSA
43.14
LogP / Solubility
WLOGP
3.98
MLOGP
3.53
XLogP3
4
Consensus LogP
3.84
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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