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CAS 854015-74-0 3-Chloromethyl-4-methyl-5-(4-trifluoromethylphenyl)-isoxazole molecular structure lightbox
CAS RN: 854015-74-0

3-Chloromethyl-4-methyl-5-(4-trifluoromethylphenyl)-isoxazole

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Batchno.20250328 1g Out of stock 15 business days Inquiry
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854015-74-0 / 3-(chloromethyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole

SCHEMBL5443475 | XTOABCXABMEXCK-UHFFFAOYSA-N | 3-(chloromethyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole

Standard CAS: 854015-74-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
854015-74-0
Multi CAS
No
Molecular Formula
C12H9CLF3NO
Molecular Weight
275.650000
Exact Mass
275.032476
SMILES
CC1=C(ON=C1CCl)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C12H9ClF3NO/c1-7-10(6-13)17-18-11(7)8-2-4-9(5-3-8)12(14,15)16/h2-5H,6H2,1H3
InChIKey
XTOABCXABMEXCK-UHFFFAOYSA-N
Synonyms
SCHEMBL5443475 XTOABCXABMEXCK-UHFFFAOYSA-N 3-(chloromethyl)-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
61.24
TPSA
26.03

LogP / Solubility

WLOGP
4.41
MLOGP
3.89
XLogP3
3.7
Consensus LogP
4
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.27

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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